BOOL ui_load_onmov_file(void)
{
    partition_t *p_partition = NULL;
    u32 partition_cnt = 0;
    u16 file_name[MAX_FILE_PATH] = {0};
    hfile_t file = NULL;
    u8 identify[3] = {0};
    u16 *p_line = NULL;

    partition_cnt = file_list_get_partition(&p_partition);
    if (partition_cnt > 0)
    {
        file_name[0] = p_partition[0].letter[0];
        str_asc2uni(":\\onmov.txt", file_name + 1);
    }
#ifdef WIN32
    str_asc2uni("C:\\onmov.txt", file_name);
#endif

    file = vfs_open(file_name, VFS_READ);
    if(file == NULL)
    {
        return FALSE;
    }

    vfs_read((void *)identify, 1, 2, file);


    if (strcmp(identify, "\xFF\xFE") && strcmp(identify, "\xFE\xFF"))
    {
        vfs_close(file);
        return FALSE;
    }

    p_line = freadline(file);
    if (p_line != NULL)
    {
        mtos_free(p_line);
        p_line = NULL;
    }

    while (TRUE)
    {
        p_line = freadline(file);
        if (p_line == NULL)
        {
            break;
        }

        parse(p_line);

        mtos_free(p_line);
        p_line = NULL;
    }

    vfs_close(file);
    return TRUE;
}
bool LoadObjFile(U8 * model_file, VertexArray & varray)
{
	U8 buffer[128];

	FILE * f = fopen((const char *)model_file,"r");
	if (f==NULL)
		return false;

	while (freadline(f,buffer,128)==0)
	{
		LoadObjFileStateMachine(buffer,varray);
	}

	return true;
}
Exemple #3
0
void socket_loadbans()
{
	FILE *fp = fopen(DATA_DIR "/banned.txt", "r");
	if (!fp)
		return;

	while (!feof(fp)){
		char ip[24];
		size_t len = freadline(fp, ip, 24);
		if (len < 10) //Minimum length an IP should be, including newline and null byte.
			break;

		ip[len - 1] = 0; //Strip newline.
		socket_ban(ip);
	}

	fclose(fp);
}
int read_file_prop_uid(char* source, char *filename, char *uid, char* defaultvalue) {
    FILE *fd;
    char buffer[MAXLINESIZE] = {'\0'};
    char temp_uid[PROPERTY_VALUE_MAX];

    if ((source && filename && uid && defaultvalue) == 0)
        return -1;
    strncpy(uid, defaultvalue, PROPERTY_VALUE_MAX);
    fd = fopen(filename, "r");
    if (fd!=NULL){
        freadline(fd, buffer);
        strncpy(uid, buffer, PROPERTY_VALUE_MAX);
        fclose(fd);
    }

    if (property_get(source, temp_uid, "") <= 0) {
        LOGV("Property %s not readable\n", source);
        return -1;
    }
    strncpy(uid, temp_uid, PROPERTY_VALUE_MAX);
    if (strncmp(uid, buffer, PROPERTY_VALUE_MAX) != 0){
        /*need to reopen file in w mode and write the property in the file*/
        fd = fopen(filename, "w");
        if (fd!=NULL){
            fprintf(fd, "%s", uid);
            do_chown(filename, PERM_USER, PERM_GROUP);
            fclose(fd);
        }else{
            LOGV("Can't open file %s \n", filename);
            return -1;
        }
        /*Success + the file was updated*/
        return 1;
    }
    return 0;
}
Exemple #5
0
int main(int argc, char * argv[])
{

  //-o-o-o-o-o-o-o-o Declaring Variables o-o-o-o-o-o-o-o-o-//
  
  FILE * pmass , * phess , * pEqCrd , * poutDXDR , * poutFreq ; //, *pmo2ao;

  char massFileName[ 100 ] , hessFileName[ 100 ] , EqCrdFileName[ 100 ] ;
  
  char outDXDRFileName[ 100 ] , outFreqFileName[ 100 ] ;

  char massunit[ 100 ] , hessunit[ 100 ] , crdunit[ 100 ] ;
  
  int sdouble = sizeof(double);

  int natom , ncart , nmode ;
  
  int iatom , icart , imode ;

  int natomselect , natomprovide , ncartselect , ncartprovide ;

  int len_hess_cart, len_tri_hess_cart;

  int j,k,m;

  int itmp; double dtmp;

  char * keyword;

  int debuggingMode = NO ;

  //char gessname[ 100 ] ;

  double * hess_cart , * hess_cart_select ;
  
  double * freq , * vib_freq , * dxdr , * vib_dxdr ;
  
  double hessconvert , crdconvert , massconvert ;

  double * mass_provide , * mass; 

  char ** pcmd ; pcmd = argv ;

  int icmd = 1 ;
  
  
  int iline , iload ;
  
  int irow , icol ;
  
  int blank_signal , groinfo ;

  char buffer[ MAXCHARINLINE ] ;
  
  char cache[ MAXCHARINLINE ] ;
  
  char tmpString[ MAXCHARINLINE ] ;

  


  
  // ---> For debugging output 

  FILE * debug;



  //-o-o-o-o-o-o-o-o Recording cmd-line and time stamp o-o-o-o-o-o-o-o-o-//
  
  time_t current_time;

  time( &current_time );

  char now[ 300 ] ;

  strcpy( now , ctime( &current_time ) );

  int lennow = strlen( now ) ;

  *( now + lennow - 1 ) = ' ';

    
    
    printf("\n**********************************************************************\n");
      printf("* G_GMXFREQ_D : Stand-Alone Utility to Calculate Normal Modes        *\n");
      printf("* From Hessian File and Mass File.                                   *\n");
      printf("*                                                                    *\n");
      printf("*  ");
  for( icmd = 0 ; icmd < argc ; icmd ++ )
  {
    printf("%s " , *( pcmd + icmd ) );
  }
  printf("\n");
      printf("*                                                                    *\n");
      printf("*                                                                    *\n");
      printf("* Current Time : %s                           *\n" , now );
      printf("*                                                                    *\n");
      printf("*                                                                    *\n");
      printf("**********************************************************************\n");

 


  //-o-o-o-o-o-o-o Read input command-line arguments and input files while deciding some parameters ...o-o-o-o-o-o-o-o-o-o-//

  // -------> Parsing the Command Line Arguments ... 
  
  pcmd = argv ; 
  
  
  
  //int exn = 10 ; int exr  = 16 ; int exR = 18 ; int exH  = 22 ; int exM = 28 ; int exL = 30 ; 

  int exc = 20 ; 
  
  int exs = 18 ; int exm = 88 ;
  
  int exH = 70 ; 
  
  int exo = 22 , exw = 26 ;

  char * flag ;
  
  
  int internalOrNot = NO ;
  
  
  icmd = 1 ;
  
  printf("\n%d command-line arguments provided ...\n" , argc );
  
  if( argc == 1 )
  {
    printf("\n\nNo command-line arguments provided ... Mission aborting ...\n\n");
    
    printf("\nPlease refer to the usage by typing ' %s -h '\n\n" , * argv );
    
    exit(1); 
  
  
  }

  while( icmd < argc )
  {  
    pcmd ++ ; 

    flag = * pcmd ;

    printf("\nNo.%d argument , Currently @ flag = %s ...\n\n" , icmd , flag );

    if( ( * flag == '-' ) && ( strlen( flag ) == 2 ) )
    {
      switch ( *( flag + 1 ) )
      {
	      
	      case 'c' : strcpy( tmpString , *( ++ pcmd ) );
	      
	                 strcpy( buffer , *( ++ pcmd ) );
	                 
	                 if( strcmp( tmpString , "none" ) == 0 )
	                 {
	                   strcpy( EqCrdFileName , "dirtroad.anthem" ) ;
	                   
	                   internalOrNot = NO ;
	                   
	                   printf("\nCommand-line argument indicates : NO INPUT Eq. Coordinate ... Hence NO Internal Coordinate Transformation \n" ); 
	                 
	                 }
	                 else
	                 {
	                   strcpy( EqCrdFileName , tmpString ) ;
	                   
	                   strcpy( crdunit , buffer ) ;
	                   
	                   if( * crdunit == '-' )
	                   {
	                     printf("\nHey, you did not specify the unit of you Coordinate file ... !\n");
	                     
	                     exit( 11 ) ;
	                   
	                   }
	                 
	                   internalOrNot = YES ;
	                   
	                   printf("\nCommand-line argument indicates : Input Eq. Coordinate File name : %s . Format is %s ...\n" , EqCrdFileName , crdunit ); 
	                 
	                 
	                 }
	                 	                 	           
	                 exc = 21 ;	           
	                 	                 
	                 icmd = icmd + 3 ;
	                 
	                 break ;
	               
	      

	      case 'H' : strcpy( hessFileName , *( ++ pcmd ) );
	      
	                 strcpy( hessunit , *( ++ pcmd ) );
	      
	                 printf("\nCommand-line argument indicates : Input Hessian File name : %s . Unit is %s ...\n" , hessFileName , hessunit ); 
	                 
	                 if( * hessunit == '-' )
	                 {
	                   printf("\nHey, you did not specify the unit of you Hessian file ... !\n");
	                   
	                   exit( 11 );
	                 }
	                 	           
	                 exH = 71 ;	           
	                 	                 
	                 icmd = icmd + 3 ;
	                 
	                 break ;


	      case 'm' : strcpy( massFileName , *( ++ pcmd ) );
	      
	                 strcpy( massunit , *( ++ pcmd ) );
	      
	                 printf("\nCommand-line argument indicates : Input Mass File name : %s . Unit is %s ...\n" , massFileName , massunit ); 
	                 
	                 if( * crdunit == '-' )
	                 {
	                   printf("\nHey, you did not specify the unit of you Coordinate file ... !\n");
	                   
	                   exit( 11 );
	                 }
	                 	           
	                 exm = 89 ;	           
	                 	                 
	                 icmd = icmd + 3 ;
	                 
	                 break ;
	                 
               

	      case 's' : strcpy( tmpString , *( ++ pcmd ) ) ;
	      
	                 if( strcmp( tmpString , "all" ) == 0 || strcmp( tmpString , "All" ) == 0 )
	                 {
	                   exs = 20 ;
	                   
	                   printf("\nCommand-line argument indicates : All atoms will be chosen as solute ...\n" );
	                 }
	                 else
	                 {
	                   printf("\nReceived information : %s ...\n" , tmpString ) ;
	                   
	                   natomselect = atoi( tmpString ); 
	                  
	                   exs = 19 ;
	                   
	                   printf("\nCommand-line argument indicates : First %d atoms will be chosen as solute ...\n" , natomselect );
	                 }
	                 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	      

	      case 'o' : strcpy( outDXDRFileName , *( ++ pcmd ) ); 
	      
	                 printf("\nCommand-line argument indicates : Output Normal Mode file name : %s ...\n" , outDXDRFileName ); 
	                 
	                 exo = 23 ;
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ; 
	                 
	                 
	      case 'w' : strcpy( outFreqFileName , *( ++ pcmd ) ); 
	      
	                 printf("\nCommand-line argument indicates : Output frequency file name : %s ...\n" , outFreqFileName ); 
	                 
	                 exw = 27 ;
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ; 


          case 'g' : strcpy( cache , *( ++ pcmd ) ) ;

                     printf("\nCommand-line argument indicates : Debugging Mode Invoking : %s ...\n" , cache );

                     if( strcmp( cache , "YES" ) == 0 || strcmp( cache , "Yes" ) == 0 || strcmp( cache , "yes" ) == 0 || strcmp( cache , "Y" ) == 0 || strcmp( cache , "y" ) == 0 )
                     {
                       debuggingMode = YES ;
                     }
                     else if( strcmp( cache , "NO" ) == 0 || strcmp( cache , "No" ) == 0 || strcmp( cache , "no" ) == 0 || strcmp( cache , "N" ) == 0 || strcmp( cache , "n" ) == 0 )
                     {
                       debuggingMode = NO ;
                     }
                     else
                     {
                       printf("\nInvalid choice of debugging mode ... Mission Aborted ...\n\n") ;

                       exit( 21 ) ;
                     }

                     icmd = icmd + 2 ;

                     break ;




		                 
	      case 'h' : printf("\nUsage:  % 15s [ -c 'input Equilibrium Geometry' ( gro / gmxcrd / g09crd )] [ -H 'Hessian file name' ' unit : au or gmx' ] [ -s # of atoms chosen as the solute ]" , * argv) ;
	                 printf("\n                        [ -m Mass file name & unit ( au or amu ) ] [ -w output frequency file name ] [ -o output dxdr file name ]\n\n");
	                 //printf("\n           [ -c 'input EqMD gro file of solvent' ][ -p P Group Name ][ -q Q Group Name ][ -N atom number of L-Shape reference atom ]");
	                 //printf("\n           [ -w whether to perform van der Waals contacting check ( YES / Yes / yes ) or ( NO / No / no ) or floating point number to indicate scaling factor ]");
	                 //printf("\n           [ -s # of atoms in solute molecule ] [ -t distance threshold to accept one alignment , unit = Angstrom ]\n\n" ); 
	                 
	                 //printf("\nNote : 1) For \"-w\" option, YES/Yes/yes will cause the vdw-check to perform with default scaling 1.00 while NO/No/no will shut down the vdw-check.\n");
	                 //printf("\n          Specifying a floating number will also cause the vdw-check to perform but the floating number will be the user-defined scaling factor (vdwFactor).\n");

	                 //printf("\n       2) For \"-t\" option, YES/Yes/yes will cause the universal-distance-check to perform with default threshold 1.20Å while NO/No/no will shut down the unidist-check.\n");
	                 //printf("\n          Specifying a floating number will also cause the unidist-check to perform but the floating number will be the user-defined distance threshold (vdwFactor).\n");

	                 printf("\nNote : 1) For \"-s\" option, [ -s all ] or [ -s All ] indicates all atoms chosen as solute;\n");
	                 printf("\n          Default for -s is all atoms when nresidue = 1  or natom in 1st residue when nresidue != 1 \n");
	                 
	                 printf("\n       2) For \"-c\" option, [ -c none none ] will turn off the internal coordinate transformation and perform regular Cartesian coordinate normal mode analysis ... \n\n\n");


	                 icmd = icmd + 1 ; 
	                 
	                 exit( 1 ) ;
	                 
	                 break ;



	      default : printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv ); 
	      
	                icmd = argc ; 
	                
	                exit(1);

      
      
      
      }
    
    }
    else
    {
        printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv );

	    exit(1);
      
      
    }
    
 
  } 

 
  // -------> Default File Names
  

  if( internalOrNot == YES && exc == 20 )
  {
    strcpy( crdunit , "gro" ) ;
    
    strcpy( EqCrdFileName , "system.gro" ) ;
    
    printf("\nNo input .gro file provided, default \"system.gro\" in play ...\n") ;
  
  }

  
  int lenEqGROFileName = strlen( EqCrdFileName ) ;
  
  if( exo == 22 )
  {
    strncpy( outDXDRFileName , EqCrdFileName , lenEqGROFileName - 4 ) ;
    
    *( outDXDRFileName + lenEqGROFileName - 4 ) = '\0' ;
    
    strcat( outDXDRFileName , ".dxdr" ) ;
    
    printf("\nBy default , output DXDR file name will be [ %s ] ...\n\n" , outDXDRFileName ) ;
  
  }
  
  
  
  if( exw == 26 )
  {
    strncpy( outFreqFileName , EqCrdFileName , lenEqGROFileName - 4 ) ;
    
    *( outFreqFileName + lenEqGROFileName - 4 ) = '\0' ;
    
    strcat( outFreqFileName , ".freq" ) ;
    
    printf("\nBy default , output DXDR file name will be [ %s ] ...\n\n" , outFreqFileName ) ;
  
  }

  

  if( exH == 70 )
  {
    strncpy( hessFileName , EqCrdFileName , lenEqGROFileName - 4 ) ;
    
    *( hessFileName + lenEqGROFileName - 4 ) = '\0' ;
    
    strcat( hessFileName , ".gess" ) ;
    
    printf("\nBy default , searching for Hessian file with the name %s ...\n\n" , hessFileName ) ;
    
    strcpy( hessunit , "gmx" ) ;
  
  }
  

  if( exm == 88 )
  {
    strncpy( massFileName , EqCrdFileName , lenEqGROFileName - 4 ) ;
    
    *( massFileName + lenEqGROFileName - 4 ) = '\0' ;
    
    strcat( massFileName , ".mass" ) ;
    
    printf("\nBy default , searching for Mass file with the name %s ...\n\n" , massFileName ) ;
    
    strcpy( massunit , "amu" ) ;
  
  }


 
  if( strcmp( hessunit , "au" ) == 0 )
  {
    printf("\nThe unit this Hessian file in is ATOMIC UNIT : Hartree/(Bohr^2) ... \n");
  
    hessconvert = 1.0000 ;
  }
  else if( strcmp( hessunit , "gmx" ) == 0 )
  {
    printf("\nThe unit this Hessian file in is GMX-Unit : kJ/mol/(nm^2) ... \n");
  
    hessconvert = HESSAU2GMX ;
  }
  else
  {
    printf("\nWhat did you say about the unit of you frequency again ??? \n");
  
    exit( 107 );
  }




  printf("\n===> Done Defining Default Fila Names <===\n\n\n") ;
  
  
  
  // -------> Confirming File Access ... 

  
  if( ( pmass = fopen( massFileName ,"r" ) ) == NULL )
  {  
    printf("\nUser defined mass-file [ %s ] does not exist...\n" , massFileName );

    exit( 63 );
  }
  
  
  
  if( ( pEqCrd = fopen( EqCrdFileName ,"r" ) ) == NULL && internalOrNot == YES )
  {  
    printf("\nUser defined Equilibrium Coordinate File [ %s ] does not exist...\n" , EqCrdFileName );

    exit( 63 );
  }
  


  if( ( phess = fopen( hessFileName ,"r" ) ) == NULL )
  {  
    printf("\nUser defined Hessian-file [ %s ] does not exist...\n" , hessFileName );

    exit( 63 );
  }
  


  printf("\n===> Done Confirming File Access <===\n\n\n") ;

  
  
  //-o-o-o-o-o-o-o Loading Eq. Coordinate , Hessian & Mass ...o-o-o-o-o-o-o-o-o-o-//
  
  //-----> Pre-Loading Equilibrium Geometry ...
  
  char grotitlestring[MAXLINE];
  
  iline = 3 ;
  
  iload = 0 ;
  
  int natomgroline , natomgrotitle ;
  
  int exVelocity = NO ;
  

  if( internalOrNot == YES && ( strcmp( crdunit , "gro" ) ) == 0 )
  {
    rewind( pEqCrd );
    
    //printf("\nCurrent character is %c ... \n" , fgetc( pEqGRO ) );
    
    fskip( pEqCrd , 1 );

    fscanf( pEqCrd , "%d" , &natomgrotitle );
    
    fskip( pEqCrd , 1 );
    
    printf("\n Second line of .gro file says it is describing %d atoms ... \n\n" , natomgrotitle );
    
    
    while( ( groinfo = freadline( buffer , MAXCHARINLINE , pEqCrd , ';' ) ) != 0 )
    {
      itmp = inLineWC( buffer ) ;
      
      break ;
    }
        
    if( itmp == 6 )
    {
      exVelocity = NO ;
      
      printf("\nI see there is no velocity information in .gro file ...\n\n") ;
      
    }
    else if( itmp == 9 )
    {
      exVelocity = YES ;
      
      printf("\nI see velocity information is also included in .gro file ...\n\n") ;
    
    }
    else
    {
      printf("\nPlease check the format of you .gro file ... There are %d words in one line of your molecular specification ... \n" , itmp ) ;
      
      exit( 456 );
    }
    
  
    printf("\nNow let's pre-load the .gro file ans see how many atoms it is describing ... \n");
    
    
    
    natomgroline = preLoadGRO( pEqCrd ) ;
  
    printf("\nIt can be seen that this .gro file is describing %d atoms ...\n" , natomgroline );
  
    
    
    if( natomgrotitle > natomgroline )
    {
      printf("\nYour .gro file is self-contradictory ... While the second line of your .gro file says there will be %d atoms, there are actually only %d atoms being described ... \n" ,  natomgrotitle , natomgroline );
  
      printf("\nWe will take all the atoms we can to procede ... \n");
    
      natom = natomgroline ;
    }
    else if( natomgrotitle == natomgroline )
    {
      printf("\nOkay ... Your .gro file is fine ... NAtom will be %d ... \n" , natomgrotitle );
    
      natom = natomgrotitle ;
    }
    else if( natomgrotitle < natomgroline )
    {
      printf("\nThe second line of your .gro file indicates there are %d atoms in this file but there are more atoms ( %d atoms ) being described insided ... We will take the first %d atoms ... \n" , natomgrotitle , natomgroline , natomgrotitle );
  
      natom = natomgrotitle ;
    }
    else
    {
      printf("\nSomething is wrong with checking the .gro file ... Please take a look at it ... \n");
    
      exit( 81 );
    }
  
    ncart = 3 * natom ;

    
    itmp = 0 ; 
   
    if( exs == 18 )
    {
      natomselect = natom ;
    }
    else if( exs == 19 && natomselect > natom ) // Will be dead ... 
    {
      printf("\nThere are only %d atoms in this system ... you cannot select more than that ... \n" , natom );
      
      if( natomgrotitle > natomgroline && natomselect <= natomgrotitle )
      {
        printf("\nAlthough ... the second line of your initial .gro file did indicate there were supposed to be %d atoms in system ... So go back and make sure what you are trying to do ... \n" , natomgrotitle );
      }
      else if( natomgrotitle < natomgroline && natomselect <= natomgroline )
      {
        printf("\nAlthough ... your initial .gro file did describe %d atoms in system ... So go back and make sure what you are trying to do ... \n" , natomgroline );
      }
      
      exit( 78 );
    }
    else if( exs == 19 && natomselect <= natom )
    {
      printf("\nYou have selected %d atoms as solute ... There are %d atoms en toto in this system ... \n" , natomselect , natom );    

    }
    else if( exs == 20 )
    {
      natomselect = natom ;
    }
    else
    {
      printf("\nSomething is wrong with the atom selection process ... NAtom = %d , NAtomSelect = %d ... \n" , natom , natomselect );
      
      exit( 78 );
    }
  
    ncartselect = 3 * natomselect ;
  
  
  
  }
  else if( internalOrNot == YES && ( ( strcmp( crdunit , "gmxcrd" ) ) == 0 || ( strcmp( crdunit , "g09crd" ) ) == 0 ) )
  {
    rewind( pEqCrd );
    
    itmp = flength( pEqCrd ) ;
    
    natom = itmp / 3 ;
    
    ncart = itmp ;
  
    if( exs == 18 )
    {
      natomselect = natom ;
    }
    else if( exs == 19 && natomselect > natom ) // Will be dead ... 
    {
      printf("\nThere are only %d atoms in this system ... you cannot select more than that ... \n" , natom );
            
      exit( 78 );
    }
    else if( exs == 19 && natomselect <= natom )
    {
      printf("\nYou have selected %d atoms as solute ... There are %d atoms en toto in this system ... \n" , natomselect , natom );    

    }
    else if( exs == 20 )
    {
      natomselect = natom ;
    }
    else
    {
      printf("\nSomething is wrong with the atom selection process ... NAtom = %d , NAtomSelect = %d ... \n" , natom , natomselect );
      
      exit( 78 );
    }
  
    ncartselect = 3 * natomselect ;
    
  }
  
  
  //-----> Pre-Loading Mass ...

  itmp = flength( pmass ) ;

   
  rewind( pmass ) ;

  
  if( internalOrNot == NO )
  {
    natom = itmp ;
    
    ncart = 3 * natom ;
    
    if( exs == 18 )
    {
      natomselect = natom ;
      
      printf("\nBy default, all available atoms will be chosen as solute ...\n\n") ;
    }
    else if( exs == 20 )
    {
      natomselect = natom ;
      
      printf("\nPer user's request, all available atoms will be chosen as solute ...\n\n") ;

    }
    else if( exs == 19 )
    {
      if( natomselect == natom )
      {
        printf("\nOKay ... I see you provided the mass for all the atom in this system ... \n"); 
      }
      else if( natomselect > natom ) // will be dead
      {
        printf("\nERROR : There are only %d atoms according to mass file, I cannot select that many atoms as solute ...\n\n" , natomselect ) ;
        
        exit( 89 ) ;
      }
      else if( natomselect < natom )
      {
        printf("\nOKay ... you provided %d floating-point numbers for mass so the total NAtom in system is %d while %d atoms are selected ...\n" , itmp , natom , natomselect );

        printf("\nSo ... I will assume the first %d numbers in your mass file correspond to the selected atoms ...\n" , natomselect );
      }
      else
      {
        printf("\nSomething is wrong with the mass file ... There are %d atomic mass in the file while the total NAtom in this system is %d and %d atoms are selected ... \n" , itmp , natom , natomselect );

        exit( 81 );

      }
    
    }
    
    ncartselect = natomselect * 3 ;
  
  
  }
  else if( internalOrNot == YES )
  {
    if( itmp == natomselect )
    {
      printf("\nOKay ... I see you provided the mass info for just the selected atoms ... \n");
    }
    else if( itmp == natom )
    {
      printf("\nOKay ... I see you provided the mass for all the atom in this system ... \n"); 
    }
    else if( itmp > natom )
    {
      printf("\nOKay ... you provided %d numbers for mass. The total NAtom in system is %d while %d atoms are selected ...\n" , itmp , natom , natomselect );

      printf("\nSo ... I will assume the first %d numbers in your mass file correspond to the selected atoms ...\n" , natomselect );
    }
    else
    {
      printf("\nSomething is wrong with the mass file ... There are %d atomic mass in the file while the total NAtom in this system is %d and %d atoms are selected ... \n" , itmp , natom , natomselect );

      exit( 81 );

    }
  
  }
  
  // ---> Loading Equilibrium Geometry ...
  
  GRO EqAtomList[ natomselect ] ; 
  
  double * EqCrd = calloc( ncartselect , sizeof( double ) ) ;
  
  dzeros( ncartselect , 1 , EqCrd ) ;
  
  double boxvector[ 3 ]; dzeros( 3 , 1 , boxvector ) ;
  
  char tmp_char ;
  
  if( internalOrNot == YES && ( strcmp( crdunit , "gro" ) ) == 0 ) // We want every coordinate to be in BOHR unit
  {
    crdconvert = NM2BOHR ;
    
    rewind( pEqCrd );
      
    fskip( pEqCrd , 1 );

    fskip( pEqCrd , 1 );
      
    printf("\nNow let's read the actual .gro file  ... \n");
    
    iload = 0 ; iline = 0 ;
    
    while( ( groinfo = freadline( buffer , MAXCHARINLINE , pEqCrd , ';' ) ) != 0 )
    { 
      //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
      
      blank_signal = stellblank( buffer ) ;
      
      if( blank_signal == 0 )
      {
        //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
        
        continue ;
      }
      else if( blank_signal == 1 )
      {  
        //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
        
        if( ( tmp_char = getfirst( buffer ) ) == ';' )
        {
          //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
          
          //fskip( pinputfile , 1 );
          
          continue ;
        }
        else
        {
          //printf("\nLine reads : %s ...\n" , buffer );
                
          sscanf( buffer , "%5d%5s" , &EqAtomList[ iload ].resnumber , EqAtomList[ iload ].resname );

          //printf( "%s\t" , EqAtomList[ iatom ].resname );

          //sscanf( pEqGRO , "%s" , EqAtomList[ iload ].atomname );
          
          strpickword( buffer , 2 , cache ) ;
          
          strcpy( EqAtomList[ iload ].atomname , cache ) ;

          //printf( "%s" , EqAtomList[ iatom ].atomname );

          //sscanf( pEqGRO , "%d" , &EqAtomList[ iload ].atomnumber );
          
          strpickword( buffer , 3 , cache ) ;
          
          EqAtomList[ iload ].atomnumber = atoi( cache ) ;

          //printf( "\nWorking on No. %d atom ...\n" , EqAtomList[ iatom ].atomnumber );

          //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cx ); //printf("\n Cx is %lf ...\t" , EqAtomList[ iatom ].cx);
          
          strpickword( buffer , 4 , cache ) ; EqAtomList[ iload ].cx = atof( cache ) ;
          
          *( EqCrd + 3 * iload + 0 ) = EqAtomList[ iload ].cx / crdconvert ;
          
          //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cy ); //printf("\n Cy is %lf ...\t" , EqAtomList[ iatom ].cy);
          
          strpickword( buffer , 5 , cache ) ; EqAtomList[ iload ].cy = atof( cache ) ;
          
          *( EqCrd + 3 * iload + 1 ) = EqAtomList[ iload ].cy / crdconvert ;
          
          //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cz ); //printf("\n Cz is %lf ...\n\n" , EqAtomList[ iatom ].cz);
          
          strpickword( buffer , 6 , cache ) ; EqAtomList[ iload ].cz = atof( cache ) ;
          
          *( EqCrd + 3 * iload + 2 ) = EqAtomList[ iload ].cz / crdconvert ;
          
          
          if( exVelocity == YES )
          {
            strpickword( buffer , 7 , cache ) ; EqAtomList[ iload ].vx = atof( cache ) ;
            
            strpickword( buffer , 8 , cache ) ; EqAtomList[ iload ].vy = atof( cache ) ;
            
            strpickword( buffer , 9 , cache ) ; EqAtomList[ iload ].vz = atof( cache ) ;
          
          }
          
          //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vx ); //printf("\n Vx is %lf ...\t" , EqAtomList[ iatom ].cx);

          //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vy ); //printf("\n Vy is %lf ...\t" , EqAtomList[ iatom ].cy);
    
          //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vz ); //printf("\n Vz is %lf ...\n\n" , EqAtomList[ iatom ].cz);

          
          iload ++ ;
          
        }
        
        //printf("\n%s\n" , buffer );
      }
      else
      {
        printf("\nSomething is wrong with the reading file part ...\n");
        
        exit(1);
      }
      
      iline ++ ;
      
      if( iload == natomselect ) break ;

    }
    
    
    /*
    if( iline < natomgroline )
    {
      fskip( pEqCrd , natomgroline - iline ) ;
    }
    
     
    
    fscanf( pgroinput , "%lf" , boxvector + 0 );

    fscanf( pgroinput , "%lf" , boxvector + 1 );

    fscanf( pgroinput , "%lf" , boxvector + 2 );
    */
    
    
  
  }
  else if( internalOrNot == YES && ( strcmp( crdunit , "grocrd" ) ) == 0 )
  {
    crdconvert = NM2BOHR ;
    
    rewind( pEqCrd ) ;
    
    for( icart = 0 ; icart < ncartselect ; icart ++ )
    {
      fscanf( pEqCrd , "%lf" , &dtmp ) ;
    
      *( EqCrd + icart ) = dtmp / crdconvert ;
    
    }
  
  }
  else if( internalOrNot == YES && ( strcmp( crdunit , "g09crd" ) ) == 0 )
  {
    crdconvert = 1.0000 ;
    
    rewind( pEqCrd ) ;
    
    for( icart = 0 ; icart < ncartselect ; icart ++ )
    {
      fscanf( pEqCrd , "%lf" , &dtmp ) ;
    
      *( EqCrd + icart ) = dtmp / crdconvert ;
    
    }
  
  }
  else if( internalOrNot == NO )
  {
    printf("\nAlready told you ... NO INTERNAL COORDINATE BUSINESS ...\n\n") ;
  }
  else
  {
    printf("\nUNKOWN ERROR : INVALID COORDINATE FILE FORMAT ...\n\n");
    
    exit( 73 ) ;
  }
  
  printf("\n===> Finished Loading Equilibrium Geometry <===\n\n\n") ;
  
  //dtranspose_nonsquare( natomselect , 3 , EqCrd , EqCrd ) ;
  
  
  /*
  debug = fopen("transposed_eqgeom.deb" , "wb+") ;
  
  doutput( debug , 3 , natomselect , EqCrd ) ;
  
  fclose( debug ) ;
  
  
  printf("\n===> Done Transposing Equilibrium Geometry <===\n\n\n") ;
  */
  
  // -------> Loading Mass ...  
  
  mass = calloc( natomselect , sizeof( double ) );
  
  dzeros( natomselect , 1 , mass );
  
  if( strcmp( massunit , "au" ) == 0 )
  {
    massconvert = AMU2AU ;
  }
  else if( strcmp( massunit , "amu" ) == 0 )
  {
    massconvert = 1.000 ;
  }
  else
  {
    printf("\nUNKOWN ERROR : INVALID MASS FILE FORMAT ...\n\n");
    
    exit( 75 ) ;
  }
  
  
  for( iatom = 0 ; iatom < natomselect ; iatom ++ )
  {
    fscanf( pmass , "%lf" , &dtmp ) ;
    
    *( mass + iatom ) = dtmp / massconvert ;
  }
   


  
  printf("\n===> Done Loading Mass ( in %s ) <===\n\n\n" , massunit ) ;

  
  //------> Hessian File :

  fskip( phess , 2 );

  len_hess_cart = flength( phess );

  if( len_hess_cart == ncart * ncart )
  {
    printf("\nOKay ... I see you provided the Hessian for all %d atom in system ... \n" , natom );
  }
  else if( len_hess_cart == ncartselect * ncartselect )
  {
    printf("\nOKay ... I see you only provided the Hessian for the %d selected atoms ... \n" , natomselect );
  }
  else if( len_hess_cart < ncart * ncart && len_hess_cart > ncartselect * ncartselect )
  {
    printf("\nThere are %d numbers in the Hessian file which is less than the square of total %d Cartesian coordinates in system but more than that of %d Cartesian coordinates of selected atoms ... \n" , len_hess_cart , ncart , ncartselect );

    printf("\nSo I am taking the first %d number ( %d * %d ) as the Hessian for selected atoms ...\n" , ncartselect * ncartselect , ncartselect , ncartselect );

  }
  else
  {
    printf("\nSomething is wrong with the Hessian file ... There are %d numbers in the Hessian file ... \n" , len_hess_cart );

    exit( 77 );

  }

  rewind( phess );

  //-------> Allocating space for Hessian and Diagonalization Process ...

  ncartprovide = sqrt( len_hess_cart ); 
  
  printf("\nWell ... the Hessian file you provided is a %d * %d square matrix ...\n" , ncartprovide , ncartprovide );

  hess_cart = calloc( len_hess_cart , sizeof(double));  dzeros( len_hess_cart , 1, hess_cart );

  hess_cart_select = calloc( ncartselect * ncartselect , sizeof(double) ) ; 
  
  dzeros( ncartselect , ncartselect , hess_cart_select );
  
  double * DMatrix = calloc( ncartselect * ncartselect , sizeof( double ) ) ;
  
  dzeros( ncartselect , ncartselect , DMatrix ) ;
  
  double * tmp_hessian = calloc( ncartselect * ncartselect , sizeof(double) ) ; 
  
  dzeros( ncartselect , ncartselect , tmp_hessian );


  //tri_hess_cart = calloc( ncart*(ncart+1)/2 , sizeof(double)); 
  //dzeros(ncart*(ncart+1)/2, 1, tri_hess_cart);



  //-------> Loading Hessian Matrix ...

  rewind( phess );

  fskip( phess , 2 );

  fload( phess , hess_cart );

  for( j = 0 ; j < len_hess_cart ; j ++ )
  {
    *( hess_cart + j ) = *( hess_cart + j ) / hessconvert ;
  }


  printf("\n===> Done Loading Whole Provided Hessian <===\n\n\n") ;


  //-------> Selecting the desired part of Hessian matrix 

  for( j = 0 ; j < ncartselect ; j ++ )
  {
    for( k = 0 ; k < ncartselect ; k ++ )
    {
      *( hess_cart_select + j * ncartselect + k ) = *( hess_cart + j * ncartprovide + k );
    }

  }

  printf("\n===> Done Picking The Selected Hessian <===\n\n\n") ;


  if( debuggingMode == YES )
  {
    debug = fopen("hess_cart.deb", "wb+");

    doutput( debug , ncart , ncart , hess_cart);

    fclose(debug);


    debug = fopen("hess_cart_select.deb", "wb+");

    doutput( debug , ncartselect , ncartselect , hess_cart_select );

    fclose(debug);
  }



  //-------> Transpose Hessian_cart_select to pass into gausvib_ ...
  
  
  
  dtranspose( ncartselect , hess_cart_select , hess_cart_select ) ;


  printf("\n===> Done Transposing Selected Hessian <===\n\n\n") ;


  //void gausvib_( int * , double * , double * , double * , double * , double * ) ;
  //            ( natom, mass, coordxyzinp, hessianinp, Dmatrix )




  //-------> Generate D-Matrix and transform into internal coord ...

  if( internalOrNot == YES )
  {
    gausvib_( &natomselect , mass , EqCrd , hess_cart_select , DMatrix ) ;
  
    dtranspose( ncartselect , DMatrix , DMatrix ) ;  
  
    printf("\n===> Done Generating D-Matrix ... Currently in C-Fashion <===\n\n\n") ;
  
  }
  else if( internalOrNot == NO )
  {
    for( icart = 0 ; icart < ncartselect ; icart ++ )
    {
      *( DMatrix + icart * ncartselect + icart ) = 1.000 ;
    }
  
  }
  else
  {
    printf("\nUNKNOWN ERROR : [ internalOrNot ] = %d \n\n" , internalOrNot ) ;
    
    exit( 15 ) ;
  
  }
  
  
  if( debuggingMode == YES )
  {
    debug = fopen( "DMatrix.deb" , "wb+") ;
  
    doutput( debug , ncartselect , ncartselect , DMatrix ) ;
  
    fclose( debug ) ;
  }

  


  for( j = 0 ; j < natomselect ; j ++ )   *( mass + j ) = ( *( mass + j ) ) * AMU2AU;

  
  printf("\n===> Done Putting Mass In AU <===\n\n\n") ;


  if( debuggingMode == YES )
  {
    debug = fopen("mass_au.deb", "wb+");

    doutput( debug , natomselect , 1 , mass );

    fclose(debug);
  }

  //-------> Performing mass-weighting for the Force constant matrix  

  dtranspose( ncartselect , hess_cart_select , hess_cart_select ) ; 
  
  //transpose back to C-Fashion
  

  masswt( natomselect , mass , hess_cart_select , hess_cart_select );

  
  
  printf("\n===> Done Mass-Weighting Selected Hessian <===\n\n\n") ;



  if( debuggingMode == YES )
  {
    debug = fopen("hess_masswt_select.deb", "wb+");

    doutput( debug , ncartselect , ncartselect , hess_cart_select );

    fclose(debug);
  }


  //-------> Calculating f_int = (D.') * f_mwc * D ;
  
  double done = 1.0000 ;
  
  double dzero = 0.0000 ;
  
  int nmode_trans_rot , nvibmodes ;
  
  if( natom == 2 )
  {
    nmode_trans_rot = 5 ;
  }
  else if( natom >= 3 )
  {
    nmode_trans_rot = 6 ;
  }
  
  nvibmodes = ncartselect - nmode_trans_rot ;
  
  double * hess_int_mwc = calloc( ncartselect * ncartselect , sizeof( double ) ) ;
  
  dzeros( ncartselect , ncartselect , hess_int_mwc ) ;
  
  double * vib_hess_int_mwc = calloc( nvibmodes * nvibmodes , sizeof( double ) ) ;
  
  dzeros( nvibmodes , nvibmodes , vib_hess_int_mwc ) ;
  
  
  
  dgemm_( "N" , "T" , &ncartselect , &ncartselect , &ncartselect , &done , DMatrix , &ncartselect , hess_cart_select , &ncartselect , &dzero , tmp_hessian , &ncartselect ) ;

  dgemm_( "N" , "T" , &ncartselect , &ncartselect , &ncartselect , &done , tmp_hessian , &ncartselect , DMatrix , &ncartselect , &dzero , hess_int_mwc , &ncartselect ) ;
  
  //dtransopose

  //    SUBROUTINE DGEMM ( TRANSA, TRANSB, M, N, K, ALPHA, A, LDA, B, LDB, BETA, C, LDC )



  printf("\n===> Done Calculating f_int = (D.') * f_mwc * D <===\n\n\n") ;
  
  
  if( debuggingMode == YES )
  {
    debug = fopen( "hess_int_mwc.deb" , "wb+") ;
  
    doutput( debug , ncartselect , ncartselect , hess_int_mwc ) ;
  
    fclose( debug ) ;
  }
  
  
  
  
  //-------> Performing matrix-diagonalization for Hess_Cart and l=D*L ( for internalOrNot == YES )
  
  
  freq = calloc( ncartselect , sizeof( double ) ) ; dzeros( ncartselect , 1 , freq );

  vib_freq = calloc( nvibmodes , sizeof(double));  dzeros( nvibmodes , 1 , vib_freq );

  dxdr = calloc( ncartselect * ncartselect , sizeof(double));  
  
  dzeros( ncartselect * ncartselect , 1 , dxdr );
  
  vib_dxdr = calloc( ncartselect * nvibmodes , sizeof( double ) );  
  
  dzeros( ncartselect * nvibmodes , 1 , vib_dxdr ) ;
  
  double * tmp_dxdr = calloc( nvibmodes * nvibmodes , sizeof( double ) ) ;
  
  dzeros( nvibmodes , nvibmodes , tmp_dxdr ) ;
  
  double * tmp_dxdr_2 = calloc( nvibmodes * nvibmodes , sizeof( double ) ) ;
  
  dzeros( nvibmodes , nvibmodes , tmp_dxdr_2 ) ;
  

  if( internalOrNot == YES )
  {
    
    // ---> Taking the vibrational ( 3N - 6 )-by-( 3N - 6 ) block 
    
    for( icart = nmode_trans_rot ; icart < ncartselect ; icart ++ )
    {
      for( itmp = nmode_trans_rot ; itmp < ncartselect ; itmp ++ ) 
      {
        *( vib_hess_int_mwc + ( icart - nmode_trans_rot ) * nvibmodes + ( itmp - nmode_trans_rot ) ) = *( hess_int_mwc + icart * ncartselect + itmp ) ;
    
      }
  
    }

    if( debuggingMode == YES )
    {
      debug = fopen( "vib_hess_int_mwc.deb" , "wb+" ) ;
  
      doutput( debug , nvibmodes , nvibmodes , vib_hess_int_mwc ) ;
  
      fclose( debug ) ;
    }
  
    // ---> Diagonalization
  
    dsyev_f2c( nvibmodes , vib_hess_int_mwc , tmp_dxdr, vib_freq  );

    dtranspose( nvibmodes , tmp_dxdr , tmp_dxdr );
  
    
    
    if( debuggingMode == YES )
    {
      
      /*
      debug = fopen( "vib_dxdr_internal.deb" , "wb+" ) ;
  
      doutput( debug , nvibmodes , nvibmodes , tmp_dxdr ) ;
  
      fclose( debug ) ;
      */
      
      debug = fopen( "vib_freq_internal.deb" , "wb+" ) ;
      
      doutput( debug , nvibmodes , 1 , vib_freq ) ;
      
      fclose( debug ) ;
      
    }



  
    printf("\n===> Done Diagonalizing ( 3N - 6 )-by-( 3N - 6 ) internal coordinate mass-weighted Hessian and transpose 3N-6 normal modes back to C <===\n\n\n") ;
    
  
    // ---> Putting ( 3N - 6 )-by-( 3N - 6 ) dxdr into vib_dxdr which is 3N-by-( 3N - 6 )

    for( icart = nmode_trans_rot ; icart < ncartselect ; icart ++ )
    {
      for( imode = 0 ; imode < nvibmodes ; imode ++ ) 
      {
        *( vib_dxdr + icart * nvibmodes + imode ) = *( tmp_dxdr + ( icart - nmode_trans_rot ) * nvibmodes + imode ) ;
    
      }
  
    }
  
  
    printf("\n===> Done Putting ( 3N - 6 )-by-( 3N - 6 ) dxdr into vib_dxdr which is 3N-by-( 3N - 6 ) <===\n\n\n") ;
  
  
    if( debuggingMode == YES )
    {
      debug = fopen( "vib_dxdr_internal.deb" , "wb+" ) ;
  
      doutput( debug , ncartselect , nvibmodes , vib_dxdr ) ;
      
      printf("\n[===> Debug <===] [\t%lf\t%lf\t%lf\t]" , *( vib_dxdr + 10 ) , *( vib_dxdr + 19 ) , *( vib_dxdr + 38 ) ) ;
  
      fclose( debug ) ;
    }
  
    //---> Performing l = D*L
  
  
    dtranspose_nonsquare( ncartselect , nvibmodes , vib_dxdr , vib_dxdr ) ;

    dgemm_( "T" , "N" , &ncartselect , &nvibmodes , &ncartselect , &done , DMatrix , &ncartselect , vib_dxdr , &ncartselect , &dzero , tmp_dxdr_2 , &ncartselect ) ;
  
    dtranspose_nonsquare( nvibmodes , ncartselect , tmp_dxdr_2 , tmp_dxdr_2 ) ;


    if( debuggingMode == YES )
    {
      debug = fopen( "vib_dxdr_Cartesian.deb" , "wb+" ) ;
  
      doutput( debug , ncartselect , nvibmodes , tmp_dxdr_2 ) ;
  
      fclose( debug ) ;
    }
  
   // ---> Putting l into the 3N-by-3N dxdr matrix ...


  
    for( icart = 0 ; icart < ncartselect ; icart ++ )
    {
      for( imode = nmode_trans_rot ; imode < ncartselect ; imode ++ ) 
      {
        *( dxdr + icart * ncartselect + imode ) = *( tmp_dxdr_2 + icart * nvibmodes + ( imode - nmode_trans_rot ) ) ;
    
      }
  
    }
  
  
    printf("\n===> Done Calculating l = D * L <===\n\n\n") ;
    
    
    // ---> Assemble variable "freq" from "vib_freq"
    
    for( imode = nmode_trans_rot ; imode < ncartselect ; imode ++ ) 
    {
      *( freq + imode ) = *( vib_freq + imode - nmode_trans_rot ) ;
    
    }
  
  
  
  } 
  else if( internalOrNot == NO )
  {
    dsyev_f2c( ncartselect , hess_int_mwc , dxdr, freq  );

    dtranspose( ncartselect , dxdr , dxdr );
  
  
  
  } ////////// ________________________  //////////
  
  
  if( debuggingMode == YES )
  {
    /*
    debug = fopen( "dxdr.deb" , "wb+" ) ;
  
    doutput( debug , ncartselect , ncartselect , dxdr ) ;
  
    fclose( debug ) ;
  
    */


    debug = fopen("allfrequency.deb", "wb+");

    doutput( debug , ncartselect , 1 , freq );

    fclose( debug );
  
  }
  
  
  
  
  
  
  //-------> Arranging frequencies and w=sqrt(lambda) ... 

  if( natomselect == 1 )
  {
    printf("\nSeriously? Only one atom ? NO WAYYYYYY ... \n");

    exit( 90 );
  }
  else if( natomselect == 2  )
  {
    *( freq + 5 ) = sqrt( *( freq + 5 ) ) * 219474.6313705 ;
  }

  else
  {
    for( j = 0 ; j < ncartselect ; j ++ )
    {
      if( *( freq + j ) >= 0.000 )
	    
	      *( freq + j ) = sqrt( *( freq + j ) ) * 219474.6313705 ;
      else
	      //*( freq + j ) = -1.000 * sqrt( -1.0000 * ( *( freq + j ) ) ) * 219474.6313705 ;
	      *( freq + j ) = 0.0000 ;
  
    }

  }

  
  // Here, no matter it is internal or not, after unit change, we will need to assign freq into vib_freq again ...
  
  for( imode = 0 ; imode < nvibmodes ; imode ++ )
  {
    *( vib_freq + imode ) = *( freq + imode + nmode_trans_rot ) ;
  }

  printf("\n===> Done Putting Vib-Frequencies Together <===\n\n\n") ;

  


  poutDXDR = fopen( outDXDRFileName , "wb+" ) ;
  
  doutput( poutDXDR , ncartselect , ncartselect , dxdr ) ;

  fclose( poutDXDR ) ;


  poutFreq = fopen( outFreqFileName, "wb+");

  doutput( poutFreq , ncartselect , 1 , freq );

  fclose( poutFreq );




  printf("\n\nI assume it's Allllllll Done   ...\n\n");




/*

  FILE * pmass , * phess , * pEqCrd , * poutDXDR , * poutFreq ; //, *pmo2ao;

  char massFileName[ 100 ] , hessFileName[ 100 ] , EqCrdFileName[ 100 ] ;
  
  char outDXDRFileName[ 100 ] , outFreqFileName[ 100 ] ;




*/


















  return( 0 ) ;

}
Exemple #6
0
int main(void)
{
    FILE* f;
    char str[MS];
    int k;
    struct mylist* head=NULL, *head1 = NULL, *headr=NULL, *headr1=NULL, *kwn, *cir, *cir1;
    struct anime* mas=NULL, *mas1=NULL, *masr = NULL, *masr1 = NULL;
    setlocale(0, "russian");

    printf("Тестирование функции readline из mystruct.c\n");
    f = fopen("testread/test1.txt","r");
    k = freadline(f, str, MS);
    if (strcmp(str, "bbbb") == 0 && k == 4)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    fclose(f);

    f = fopen("testread/test2.txt","r");
    k = freadline(f, str, MS);
    if (strcmp(str, "bbbbb") == 0 && k == 5)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    fclose(f);

    f = fopen("testread/test3.txt","r");
    k = freadline(f, str, MS);
    if (strcmp(str, "aba aba b") == 0 && k == 9)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    fclose(f);

    f = fopen("testread/test4.txt","r");
    k = freadline(f, str, MS);
    if (strcmp(str, "trata trata") == 0 && k == 11)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED!");
    fclose(f);

    f = fopen("testread/test5.txt","r");
    k = freadline(f, str, MS);
    if (strcmp(str, "") == 0 && k == 0)
        printf("\nTest 5 - OK!");
    else
        printf("\nTest 5 - FAILED!");
    fclose(f);

    f = fopen("testread/test6.txt","r");
    k = freadline(f, str, 3);
    if (strcmp(str, "AA") == 0 && k == 2)
        printf("\nTest 6 - OK!");
    else
        printf("\nTest 6 - FAILED!");
    fclose(f);



    printf("\n\nТестирование функции readdate из mystruct.c\n");
    mas = malloc(sizeof(struct anime));
    f = fopen("testread/test_d.txt","r");
    readdate(f, mas);
    if (strcmp(mas->name, "One Punch Man") == 0 && strcmp(mas->stud, "Madhouse") == 0 && mas->year==2015)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    readdate(f, mas);
    if (strcmp(mas->name, "Overlord") == 0 && strcmp(mas->stud, "Mad House") == 0 && mas->year==2014)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    fclose(f);
    free(mas);  mas = NULL;


    printf("\n\nТестирование функции readfile из mystruct.c\n");
    mas = NULL;
    f = fopen("testread/test_d.txt","r");
    mas = readfile(f, &k);
    if (strcmp(mas->name, "One Punch Man") == 0 && strcmp(mas->stud, "Madhouse") == 0 && mas->year==2015 && k == 2 &&
        strcmp((mas+1)->name, "Overlord") == 0 && strcmp((mas+1)->stud, "Mad House") == 0 && (mas+1)->year==2014)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free(mas);  mas = NULL;
    fclose(f);
    mas = NULL;
    f = fopen("testread/test_de.txt","r");
    mas = readfile(f, &k);
    if (mas == NULL && k == 0)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free(mas);  mas = NULL;
    fclose(f);


    printf("\n\nТестирование функции formlist из mystruct.c\n");
    mas = NULL;
    f = fopen("testread/test_d.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (strcmp(((struct anime*) head->date)->name, "One Punch Man") == 0 && strcmp(((struct anime*) head->date)->stud, "Madhouse") == 0 && ((struct anime*) head->date)->year==2015 && k == 2 &&
        strcmp(((struct anime*) head->next->date)->name, "Overlord") == 0 && strcmp(((struct anime*) head->next->date)->stud, "Mad House") == 0 && ((struct anime*) head->next->date)->year==2014)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free_list(head); head = NULL;
    free(mas);  mas = NULL;
    fclose(f);

    mas = NULL;
    head = NULL;
    f = fopen("testread/test_de.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (head == NULL)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free_list(head); head = NULL;
    free(mas);  mas = NULL;
    fclose(f);

    printf("\n\nТестирование функции namecmp из mystruct.c\n");
    mas = malloc(2*sizeof(struct anime));
    snprintf(mas->name, MS, "AAA");
    snprintf(mas->stud, MS, "A");
    mas->year = 0;
    snprintf((mas+1)->name, MS, "BBB");
    snprintf((mas+1)->stud, MS, "A");
    mas->year = 0;
    head = create_mylist(mas);
    head1 = create_mylist(mas+1);
    if (namecmp(head, head1) < 0)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    snprintf(mas->name, MS, "CCC");
    if (namecmp(head, head1) > 0)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    snprintf((mas+1)->name, MS, "CCC");
    if (namecmp(head, head1) == 0)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    free(mas);  mas = NULL;
    mas = NULL;
    free(head);
    head = NULL;
    free(head1);
    head1 = NULL;

    printf("\n\nТестирование функции lookup из exfunclo.c\n");
    mas1 = malloc(sizeof(struct anime));
    snprintf(mas1->name, MS, "AAABBB");
    snprintf(mas1->stud, MS, "AAA");
    mas1->year = 24;

    head1 = create_mylist(mas1);
    f = fopen("testlook/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (lookup(head, head1, namecmp) != NULL)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free_list(head); head = NULL;
    head = NULL;
    free(mas);  mas = NULL;
    mas = NULL;
    fclose(f);
    free(head1);
    head1 = create_mylist(mas1);
    f = fopen("testlook/test2.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (lookup(head, head1, namecmp) != NULL)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free_list(head); head = NULL;
    head = NULL;
    free(mas);  mas = NULL;
    mas = NULL;
    fclose(f);
    f = fopen("testlook/test3.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (lookup(head, head1, namecmp) != NULL)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    free_list(head); head = NULL;
    head = NULL;
    free(mas);  mas = NULL;
    mas = NULL;
    fclose(f);
    f = fopen("testlook/test4.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (lookup(head, head1, namecmp) == NULL)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED!");
    free_list(head); head = NULL;
    head = NULL;
    free(mas);  mas = NULL;
    mas = NULL;
    fclose(f);
    f = fopen("testlook/test5.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    if (lookup(head, head1, namecmp) == NULL)
        printf("\nTest 5 - OK!");
    else
        printf("\nTest 5 - FAILED!");
    free_list(head); head = NULL;
    head = NULL;
    free(mas);  mas = NULL;
    mas = NULL;
    fclose(f);

    printf("\n\nТестирование функции insert из exfunclo.c\n");
    f = fopen("testins/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testins/test11.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    insert(&head, head1);
    int s = 0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free_list(head); head = NULL;
    free(mas);  mas = NULL;
    free_list(headr); headr = NULL;
    free(masr);  masr = NULL;
    free(mas1);  mas1 = NULL;
    mas1 = malloc(sizeof(struct anime));
    snprintf(mas1->name, MS, "AAABBB");
    snprintf(mas1->stud, MS, "AAA");
    mas1->year = 24;
    head1 = create_mylist(mas1);
    f = fopen("testins/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testins/test12.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    kwn = head->next->next->next;
    insert(&kwn, head1);
    s = 0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free_list(head); head = NULL;
    free(mas);  mas = NULL;
    free_list(headr); headr = NULL;
    free(masr);  masr = NULL;
    free(mas1);  mas1 = NULL;

    f = fopen("testins/test2.txt","r");
    mas1 = malloc(sizeof(struct anime));
    snprintf(mas1->name, MS, "AAABBB");
    snprintf(mas1->stud, MS, "AAA");
    mas1->year = 24;
    head1 = create_mylist(mas1);
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    insert(&head, head1);
    if (allcmp(head, head1) == 0 && head->next == NULL)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    free(mas1);  mas1 = NULL;
    free(mas);  mas = NULL;
    free(head); head = NULL;

    printf("\n\nТестирование функции remove_duplicates из exfunclo.c\n");
    f = fopen("testrmd/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testrmd/test1r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    remove_duplicates(head, namecmp);
    s=0;
    if (head == headr && head == NULL)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testrmd/test2.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testrmd/test2r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    remove_duplicates(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testrmd/test3.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testrmd/test3r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    remove_duplicates(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testrmd/test4.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testrmd/test4r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    remove_duplicates(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    printf("\n\nТестирование функции front_back_split из exfunclo.c\n");
    headr = front_back_split(head);
    if (head == NULL && headr == NULL)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");

    f = fopen("testfbs/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testfbs/test1r1.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    f = fopen("testfbs/test1r2.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    head1 = front_back_split(head);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    for (cir = head1, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    free_list(head1); head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testfbs/test2.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testfbs/test2r1.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    f = fopen("testfbs/test2r2.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    head1 = front_back_split(head);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    for (cir = head1, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    free_list(head1); head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testfbs/test3.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testfbs/test3r1.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    f = fopen("testfbs/test3r2.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    head1 = front_back_split(head);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    for (cir = head1, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    free_list(head1); head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;


    printf("\n\nТестирование функции sorted_merge из exfunclo.c");
    f = fopen("testmerge/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test1a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test1r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 1 - OK!");
    else
        printf("\nTest 1 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    free_list(head1); head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test2.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test2a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test2r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    free_list(head1); head1 = NULL;
    free(masr);  masr = NULL;
    //free_list(headr);
    headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test3.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test3a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test3r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test4.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test4a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test4r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED");
    free(mas);  mas = NULL;
    //free_list(head);
    head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test5.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test5a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test5r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 5 - OK!");
    else
        printf("\nTest 5 - FAILED");
    free(mas);  mas = NULL;
    //free_list(head);
    head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test6.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test6a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test6r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 6 - OK!");
    else
        printf("\nTest 6 - FAILED");
    free(mas);  mas = NULL;
    //free_list(head);
    head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test7.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test7a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test7r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 7 - OK!");
    else
        printf("\nTest 7 - FAILED");
    free(mas);  mas = NULL;
    //free_list(head);
    head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    f = fopen("testmerge/test8.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testmerge/test8a.txt", "r");
    mas1 = readfile(f, &k);
    head1 = formlist(head1, mas1, k);
    fclose(f);
    f = fopen("testmerge/test8r.txt", "r");
    masr1 = readfile(f, &k);
    headr1 = formlist(headr1, masr1, k);
    fclose(f);
    headr = sorted_merge(head, head1, namecmp);
    s=0;
    for (cir = headr, cir1 = headr1; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    s += cir || cir1;
    if (s == 0)
        printf("\nTest 8 - OK!");
    else
        printf("\nTest 8 - FAILED");
    free(mas);  mas = NULL;
    //free_list(head);
    head = NULL;
    free(mas1); mas1 = NULL;
    //free_list(head1);
    head1 = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    free(masr1);  masr1 = NULL;
    free_list(headr1); headr1 = NULL;

    printf("\n\nТестирование функции merge_sort из exfunclo.c\n");
    f = fopen("testbacisort/test1.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testbacisort/test1r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    head =  merge_sort(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("Test 1 - OK!");
    else
        printf("Test 1 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testbacisort/test2.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testbacisort/test2r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    head =  merge_sort(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 2 - OK!");
    else
        printf("\nTest 2 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testbacisort/test3.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testbacisort/test3r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    head =  merge_sort(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 3 - OK!");
    else
        printf("\nTest 3 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testbacisort/test4.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testbacisort/test4r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    head = merge_sort(head, namecmp);
    s=0;
    if (head == headr && head == NULL)
        printf("\nTest 4 - OK!");
    else
        printf("\nTest 4 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;

    f = fopen("testbacisort/test5.txt","r");
    mas = readfile(f, &k);
    head = formlist(head, mas, k);
    fclose(f);
    f = fopen("testbacisort/test5r.txt", "r");
    masr = readfile(f, &k);
    headr = formlist(headr, masr, k);
    fclose(f);
    head =  merge_sort(head, namecmp);
    s=0;
    for (cir = head, cir1 = headr; cir && cir1; cir = cir->next, cir1 = cir1->next)
        s += allcmp(cir, cir1);
    if (s == 0 && cir == NULL && cir1 == NULL)
        printf("\nTest 5 - OK!");
    else
        printf("\nTest 5 - FAILED!");
    free(mas);  mas = NULL;
    free_list(head); head = NULL;
    free(masr);  masr = NULL;
    free_list(headr); headr = NULL;
    return 0;
}
Exemple #7
0
int main( int argc, char * argv[] )
{
  
  FILE * pgroinput , * pitpinput , * pCNDOoutput ;

  char inpgroname[ MAXCHARINLINE ] , inpitpname[ MAXCHARINLINE ] , outCNDOname[ MAXCHARINLINE ] ;

  int multiplicity , charge ;

  int natom , ncart , natomselect , natomDump ; 
  
  int iatom ;


  double dtmp ; 
  
  double dtmpArray[ MAXCHARINLINE ] ;
  
  int itmp ; 
  
  char tmpString[ MAXCHARINLINE ] ;

  // --------> Declaring utility functions ...

  double tellmass( char * atomMDname ) ;
  
  int tellatom( char * atomMDname ) ;

  void dzeros( int dimrow, int dimcol, double *p ) ;
  
  void izeros( int dimrow, int dimcol, int *p ) ;

  // --------> Some default values  ... 

  multiplicity = 1 ;
  
  charge = 0 ;
  

  
  // ==============> Handling the file names and Charge & Multiplicity ... <========= //
  
  
  // -------> Parsing the Command Line Arguments ... 

  char ** pcmd ;

  pcmd = argv ; //pcmd ++ ; 

  int icmd = 1 ;
  
  
  //int exn = 10 ; int exr  = 16 ; int exR = 18 ; int exH  = 22 ; int exM = 28 ; int exL = 30 ; 

  int exf = 1 ; int exo = 3 ; int exx = 36 ; 
  
  int exs = 18 ; int exD = 28 ;

  char * flag ;
  
  printf("\n%d command-line arguments provided ...\n" , argc );
  
  if( argc == 1 )
  {
    printf("\n\nNo command-line arguments provided ... Mission aborting ...\n\n");
    
    printf("\nPlease refer to the usage by typing ' %s -h '\n\n" , * argv );
    
    exit(1); 
  
  
  }

  while( icmd < argc )
  {  
    pcmd ++ ; 

    flag = * pcmd ;

    printf("\nNo.%d argument , Currently @ flag = %s ...\n\n" , icmd , flag );

    if( ( * flag == '-' ) && ( strlen( flag ) == 2 ) )
    {
      switch ( *( flag + 1 ) )
      {
	      
	      case 'f' : strcpy( inpgroname , *( ++ pcmd ) ) ; 
			 
                     printf("\nCommand-line argument indicates : Input File name : %s ...\n" , inpgroname ); 
	      
	                 exf = 7 ; 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;

	      case 'o' : strcpy( outCNDOname , *( ++ pcmd ) ) ;
	      
	                 printf("\nCommand-line argument indicates : Output File name : %s ...\n" , outCNDOname ); 
	                 
	                 exo = 9 ; 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ; 
	                 
	      case 'x' : strcpy( inpitpname , *( ++ pcmd ) ) ;
	      
	                 if( strcmp( inpitpname , "dummy") == 0 || strcmp( inpitpname , "none") == 0 || strcmp( inpitpname , "None") == 0 )
	                 {
	                   exx = 99 ;
	                   
	                   printf("\nLooks like we are not using point charge here ... \n") ;
	                 }
	                 
	                 else
	                 {
	                   printf("\nCommand-line argument indicates : Input .itp File name : %s ...\n" , inpitpname ); 
	                 
	                   exx = 37 ;
	                   
	                 }  
	                 
	                 icmd = icmd + 2 ;
	                 
	                 break ;
         
	      case 's' : strcpy( tmpString , *( ++ pcmd ) ) ;
	      
	                 if( strcmp( tmpString , "all" ) == 0 || strcmp( tmpString , "All" ) == 0 || strcmp( tmpString , "ALL" ) == 0 )
	                 {
	                   exs = 20 ;
	                   
	                   printf("\nCommand-line argument indicates : All atoms will be chosen as solute ...\n" );
	                 }
	                 else
	                 {
	                   printf("\nReceived information : %s ...\n" , tmpString ) ;
	                   
	                   natomselect = atoi( tmpString ); 
	                  
	                   exs = 19 ;
	                   
	                   printf("\nCommand-line argument indicates : First %d atoms will be chosen as solute ...\n" , natomselect );
	                 }
	                 
	                  
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;


	      case 'D' : strcpy( tmpString , *( ++ pcmd ) ) ;
	      
	                 if( strcmp( tmpString , "all" ) == 0 || strcmp( tmpString , "All" ) == 0 || strcmp( tmpString , "ALL" ) == 0 )
	                 {
	                   exD = 30 ;
	                   
	                   printf("\nCommand-line argument indicates : All atoms will be chosen to be dumped in output file ...\n" );
	                 }
	                 else if( strcmp( tmpString , "solute" ) == 0 || strcmp( tmpString , "Solute" ) == 0 || strcmp( tmpString , "SOLUTE" ) == 0 )
	                 {
	                   exD = 31 ;
	                   
	                   printf("\nCommand-line argument indicates : Only selected solute atoms will be chosen to be dumped in output file ...\n" );
	                 }
	                 else
	                 {
	                   printf("\nReceived information : %s ...\n" , tmpString ) ;
	                   
	                   natomDump = atoi( tmpString ); 
	                  
	                   exD = 29 ;
	                   
	                   printf("\nCommand-line argument indicates : First %d atoms will be dumped into output file ...\n" , natomDump );
	                 }
	                 
	                  
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
          
          
          /*
	      case 'r' : radiusM = atof( *( ++ pcmd ) ); 
	                 
	                 exr = 17 ; 
	      
	                 printf("\nCommand-line argument indicates : User defined radius for middle layer : %12.8f ...\n" , radiusM ); 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;

	      case 'R' : radiusL = atof( *( ++ pcmd ) ); 
	      
	                 exR = 19 ;
	      
	                 printf("\nCommand-line argument indicates : User defined radius for lower layer : %12.8f ...\n" , radiusL ); 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	
          
	      case 'H' : strcpy( highest_method , *( ++ pcmd ) ); 
	      
	                 exH = 23 ;
	      
	                 printf("\nCommand-line argument indicates : User defined method for Highest layer : %s ...\n" , highest_method ); 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	
	
          
	      case 'M' : strcpy( middle_method , *( ++ pcmd ) ); 
	      
	                 exM = 29 ;
	      
	                 printf("\nCommand-line argument indicates : User defined method for Middle layer : %s ...\n" , middle_method ); 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	

	      case 'L' : strcpy( lower_method , *( ++ pcmd ) ); 
	      
	                 exL = 31 ;
	      
	                 printf("\nCommand-line argument indicates : User defined method for Lower layer : %s ...\n" , lower_method ); 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	       */
	
	
	      case 'h' : printf("\nUsage:  %s [ -f 'input gro file name' ] [(optional) -o 'output CNDO input file name' ] [ -x input GMX .itp file ] [ -s # of atoms chosen as the solute ] [ -D # of atoms chosen to be Dumped in output file ]\n\n" , * argv ); 
	                 
	                 printf("\nNOTE : 1) [ -s all ] or [ -s All ] indicates all atoms chosen as solute;\n\n       2) Default for -s is all atoms when nresidue = 1  or natom in 1st residue when nresidue != 1 \n");
	                 
	                 printf("\n       3) User can use [ -x none / None / dummy ] to indicate all selected atoms ( may be less than total number of atoms ) will be treated as solute \n\n");
	                 
	                 //printf("\m       3) ") ;
	                 
	                 //printf("\nUsage:  %s [ -t G09 calculation type : 1=ONIOM ; 2=Point Charge ] [ -f 'input gro file name' ] [(optional) -o 'output g09 file name' ] [ -n # of layers (integer) ] [ (optional) -r radius of middle layer (real) ] [-R radius of lower layer (real) ] [ -H method for Highest layer (string) ] [ (optional) -M method for Middle layer (string) ] [ -L method for Lower layer (string) ] [ -x input GMX .itp file ]\n\n" , * argv ); 
	      
	                 //exh = 9 ;
	                 
	                 icmd = icmd + 1 ; 
	                 
	                 exit(1) ;

	      default : printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv ); 
	      
	                icmd = argc ; 
	                
	                exit(1);

      
      
      
      }
    
    }
    else
    {
        printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv );

	    exit(1);
      
      
    }
    
 
  } 
  
  // --------> Setting DEFAULT value for important variables ... 

    
  
  char defoutname[ MAXCHARINLINE ] , definpname[ MAXCHARINLINE ] , defitpname[ MAXCHARINLINE ];

  int inputnamelength , outputnamelength , inputitpnamelength;

  printf("\nID = %d ...\n" , exo * exf * exx );

  switch( exo * exf * exx )  // File Names ... int exf = 1 / 7 ; int exo = 3 / 9; int exx = 36 / 37 - 99 ; 
  {
     case 108  : strcpy( inpgroname , "sys.gro" ); 
     
                 strcpy( inpitpname , "sys.itp" ); 
                 
                 strcpy( outCNDOname , "sys.dat" ); 
                 
                 break ;
     
     case 1*3*99  : strcpy( inpgroname , "sys.gro" ); 
     
                 //strcpy( inpitpname , "sys.itp" ); 
                 
                 strcpy( outCNDOname , "sys.dat" ); 
                 
                 break ;


     case 756  : inputnamelength = strlen( inpgroname ) ; 

                 strncpy( defoutname, inpgroname , inputnamelength - 4 ) ;
             
                 *( defoutname + inputnamelength - 4 ) = '\0' ;
             
                 strcat( defoutname, ".dat") ;
              
                 strcpy( outCNDOname , defoutname ) ;
                 
                 strncpy( defitpname , inpgroname , inputnamelength - 4 );
                 
                 *( defitpname + inputnamelength - 4 ) = '\0' ;
                 
                 strcat( defitpname , ".itp" );
                 
                 strcpy( inpitpname , defitpname );
              
              
                 break ;
 
     case 3*7*99  : inputnamelength = strlen( inpgroname ) ; 

                 strncpy( defoutname, inpgroname , inputnamelength - 4 ) ;
             
                 *( defoutname + inputnamelength - 4 ) = '\0' ;
             
                 strcat( defoutname, ".dat") ;
              
                 strcpy( outCNDOname , defoutname ) ;
                 
                 break ;
              
    
     case 7*9*99 : printf("\n\nHoorayyyyyyyy ... Both input and output name are specified !!!\n\n");
     
                 printf("\nAnd ... We don't need itp file ! \n");
               
                  
                 break ;
             
     case 324  : outputnamelength = strlen( outCNDOname ) ;   
     
                 strncpy( definpname, outCNDOname , outputnamelength - 4 ) ;
             
                 *( definpname + outputnamelength - 4 ) = '\0' ;
             
                 strcat( definpname, ".gro") ;
             
                 strcpy( inpgroname , definpname );
               
               
                 strncpy( defitpname , outCNDOname , outputnamelength - 4 );
  
                 *( defitpname + outputnamelength - 4 ) = '\0' ;
  
                 strcat( defitpname , ".itp" );
  
                 strcpy( inpitpname , defitpname );
 
                 break ;


     case 1*9*99  : outputnamelength = strlen( outCNDOname ) ;   
     
                 strncpy( definpname, outCNDOname , outputnamelength - 4 ) ;
             
                 *( definpname + outputnamelength - 4 ) = '\0' ;
             
                 strcat( definpname, ".gro") ;
             
                 strcpy( inpgroname , definpname );
               
 
                 break ;


     case 111  : strcpy( inpgroname , "sys.gro" ); 
     
                 strcpy( outCNDOname , "sys.inp" ); 
                 
                 break ;




     case 777  : inputnamelength = strlen( inpgroname ) ; 
      
                 strncpy( defoutname, inpgroname , inputnamelength - 4 ) ;
             
                 *( defoutname + inputnamelength - 4 ) = '\0' ;
             
                 strcat( defoutname, ".dat") ;
              
                 strcpy( outCNDOname , defoutname ) ;
                 
                 break ;

                 
     case 2331 : printf("\n\nHoorayyyyyyyy ... All file names are specified !!!\n\n");
     
                 break ;
                 
     case 333  : outputnamelength = strlen( outCNDOname ) ;   
     
                 strncpy( definpname, outCNDOname , outputnamelength - 4 ) ;
             
                 *( definpname + outputnamelength - 4 ) = '\0' ;
             
                 strcat( definpname, ".gro") ;
             
                 strcpy( inpgroname , definpname );
                 
                 break ;
  

  
  }
  


  
  // --------------> Summarizing and File Access ...
  
  printf("\n\nInput GMX .gro file name is : %s ...\n" , inpgroname );
  
  printf("\nOutput CNDO dat file name is %s ...\n" , outCNDOname );
    
  
  

  if( ( pitpinput = fopen( inpitpname , "r" ) ) == NULL && exx != 99 )
  {
    printf("\nUser defined .itp file %s does not exist ... \n" , inpitpname );
   
    exit( 3 );
  }
  
  
  // ==============> Reading information from GMX .gro file ... <========= //
  
  char grotitlestring[MAXLINE];
  
  int iline = 3 ;
  
  int iload = 0 ;
  
  int blank_signal , groinfo ;

  char buffer[ MAXCHARINLINE ] ;
  
  char cache[ MAXCHARINLINE ] ;

  char tmp_char ;
  
  int natomgroline , natomgrotitle ;
  
  int exVelocity = 0 ;
  

  
  
  if( ( pgroinput = fopen( inpgroname , "r" ) ) == NULL )
  {
    printf("\nUser defined .gro file %s does not exist ... \n" , inpgroname );
   
    exit( 3 );
  }
  else
  {
    rewind( pgroinput );
    
    //printf("\nCurrent character is %c ... \n" , fgetc( pEqGRO ) );
    
    fskip( pgroinput , 1 );

    fscanf( pgroinput , "%d" , &natomgrotitle );
    
    fskip( pgroinput , 1 );
    
    printf("\n Second line of .gro file says it is describing %d atoms ... \n\n" , natomgrotitle );
    
    
    while( ( groinfo = freadline( buffer , MAXCHARINLINE , pgroinput , ';' ) ) != 0 )
    {
      itmp = inLineWC( buffer ) ;
      
      break ;
    }
    
    if( itmp == 6 )
    {
      exVelocity = NO ;
      
      printf("\nI see there is no velocity information in .gro file ...\n\n") ;
      
    }
    else if( itmp == 9 )
    {
      exVelocity = YES ;
      
      printf("\nI see velocity information is also included in .gro file ...\n\n") ;
    
    }
    else
    {
      printf("\nPlease check the format of you .gro file ... There are %d words in one line of your molecular specification ... \n" , itmp ) ;
      
      exit( 456 );
    }
    
  }
 
  printf("\nNow let's pre-load the .gro file ans see how many atoms it is describing ... \n");

  rewind( pgroinput ) ;
    
  fskip( pgroinput , 2 ) ;

  while( ( groinfo = freadline( buffer , MAXCHARINLINE , pgroinput , ';' ) ) != 0 )
  { 
    //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
    
    //info = freadline( buffer , MAXCHARINLINE , pinputfile , ';' );
    
    //printf("\nNow we are at : %s\n" , buffer );
    
    //printf("\n INFO is %d ...\n" , info );
    
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == ';' )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        //printf("\nLine reads : %s ...\n" , buffer );
              
        iload ++ ;
        
      }
      
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    iline ++ ;
  
  }//while( info != 0 );

  natomgroline = iload - 1 ; // Because the last line is boxvector line .
  
  printf("\nIt can be seen that this .gro file is describing %d atoms ...\n" , natomgroline );
  
  if( natomgrotitle > natomgroline )
  {
    printf("\nYour .gro file is self-contradictory ... While the second line of your .gro file says there will be %d atoms, there are actually only %d atoms being described ... \n" ,  natomgrotitle , natomgroline );
  
    printf("\nWe will take all the atoms we can to procede ... \n");
    
    natom = natomgroline ;
  }
  else if( natomgrotitle == natomgroline )
  {
    printf("\nOkay ... Your .gro file is fine ... NAtom will be %d ... \n" , natomgrotitle );
    
    natom = natomgrotitle ;
  }
  else if( natomgrotitle < natomgroline )
  {
    printf("\nThe second line of your .gro file indicates there are %d atoms in this file but there are more atoms ( %d atoms ) being described insided ... We will take the first %d atoms ... \n" , natomgrotitle , natomgroline , natomgrotitle );
  
    natom = natomgrotitle ;
  }
  else
  {
    printf("\nSomething is wrong with checking the .gro file ... Please take a look at it ... \n");
    
    exit( 81 );
  }
  
  ncart = 3 * natom ;
 




  // =====> Actually Reading the GRO File ...
  
  GRO atomlist[ natom ] ; 
  
  rewind( pgroinput );
    
  fskip( pgroinput , 1 );

  fskip( pgroinput , 1 );
    
  printf("\nNow let's read the actual .gro file  ... \n");
  
  iload = 0 ; iline = 0 ;
  
  while( ( groinfo = freadline( buffer , MAXCHARINLINE , pgroinput , ';' ) ) != 0 )
  { 
    //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
    
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == ';' )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        //printf("\nLine reads : %s ...\n" , buffer );
              
        sscanf( buffer , "%5d%5s" , &atomlist[ iload ].resnumber , atomlist[ iload ].resname );

        //printf( "%s\t" , atomlist[ iatom ].resname );

        //sscanf( pEqGRO , "%s" , EqAtomList[ iload ].atomname );
        
        strpickword( buffer , 2 , cache ) ;
        
        strcpy( atomlist[ iload ].atomname , cache ) ;

        //printf( "%s" , atomlist[ iatom ].atomname );

        //sscanf( pEqGRO , "%d" , &EqAtomList[ iload ].atomnumber );
        
        strpickword( buffer , 3 , cache ) ;
        
        atomlist[ iload ].atomnumber = atoi( cache ) ;

        //printf( "\nWorking on No. %d atom ...\n" , EqAtomList[ iatom ].atomnumber );

        //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cx ); //printf("\n Cx is %lf ...\t" , EqAtomList[ iatom ].cx);
        
        strpickword( buffer , 4 , cache ) ; atomlist[ iload ].cx = atof( cache ) ;
        
        //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cy ); //printf("\n Cy is %lf ...\t" , EqAtomList[ iatom ].cy);
        
        strpickword( buffer , 5 , cache ) ; atomlist[ iload ].cy = atof( cache ) ;
        
        //sscanf( pEqGRO , "%lf" , &EqAtomList[ iload ].cz ); //printf("\n Cz is %lf ...\n\n" , EqAtomList[ iatom ].cz);
        
        strpickword( buffer , 6 , cache ) ; atomlist[ iload ].cz = atof( cache ) ;
        
        if( exVelocity == YES )
        {
          strpickword( buffer , 7 , cache ) ; atomlist[ iload ].vx = atof( cache ) ;
          
          strpickword( buffer , 8 , cache ) ; atomlist[ iload ].vy = atof( cache ) ;
          
          strpickword( buffer , 9 , cache ) ; atomlist[ iload ].vz = atof( cache ) ;
        
        }
        
        //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vx ); //printf("\n Vx is %lf ...\t" , EqAtomList[ iatom ].cx);

        //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vy ); //printf("\n Vy is %lf ...\t" , EqAtomList[ iatom ].cy);
  
        //fscanf( pgroinput , "%lf" , &EqAtomList[ iatom ].vz ); //printf("\n Vz is %lf ...\n\n" , EqAtomList[ iatom ].cz);

        
        iload ++ ;
        
      }
      
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    if( iload == natom ) break ;
    
    
    iline ++ ;

  }
  
  if( natomgrotitle < natomgroline )
  {
    fskip( pgroinput , natomgroline - natomgrotitle ) ;
  }
  
  double boxvector[ 3 ]; 
  
  fscanf( pgroinput , "%lf" , boxvector + 0 );

  fscanf( pgroinput , "%lf" , boxvector + 1 );

  fscanf( pgroinput , "%lf" , boxvector + 2 );
  
  
  

  // ---------------> Figuring out how many solvent molecules (residues) are in the system ...
  
  int nresidue = atomlist[ natom - 1 ].resnumber ;
  
  // ---------------> Figuring out how many atoms are in each  residue ...
  
  int * n_of_atom_in_residues = calloc( nresidue , sizeof( int ) ) ;
  
  izeros( nresidue , 1 , n_of_atom_in_residues );
  
  //double * molecularmass = calloc( nresidue , sizeof( double ) ) ;
  
  //dzeros( nresidue , 1 , molecularmass );
  
  int iresidue = 1 ;
  
  for( iatom = 0 ; iatom < natom ; iatom ++ )
  {
     if( atomlist[ iatom ].resnumber == ( iresidue + 1 ) ) 
     {
       //printf("\n#%d residue has %d atoms ...\n" , iresidue , *( n_of_atom_in_residues + iresidue - 1 ) );
       
       iresidue ++ ;
       
       //printf("\n\nStarting ... # %d residue (molecule) ... \n\n" , iresidue );
       
     }
     
     else if( atomlist[ iatom ].resnumber == iresidue )
     {
       //printf("\nStill in this residue ... \n");
       
       //continue ;
     }
     
     else 
     {
       printf("\nSomething is wrong with the atomlist or atomcast ... Mission Aborting ...\n\n");
       
       exit(1);
     }
     
     
     *( n_of_atom_in_residues + iresidue - 1 ) = *( n_of_atom_in_residues + iresidue - 1 ) + 1 ;
     
     ///*( molecularmass + iresidue - 1 ) = *( molecularmass + iresidue - 1 ) + atomcast[ iatom ].atommass ;
  
  } 
    
  
  
  
  //Just debugging ...
  
  for( iresidue = 1 ; ( iresidue - 1 ) < nresidue ; iresidue ++ )
  {                                                   
  
    printf("\nThere are %d atoms in No. %d residue ... \n" , *( n_of_atom_in_residues + iresidue - 1 ) , iresidue );
           
    //printf("\nThe molecular mass of No. %d residue is %lf ...\n" , iresidue , *( molecularmass + iresidue - 1 ) );
  
  }
 
  
  
  
  //---> Dealing with the "Default senario " of Chosen Atoms ... 
 
  if( exs == 18 && nresidue == 1 )
  {
    natomselect = natom ;
  }
  else if( exs == 18 && nresidue > 1 )
  {
    natomselect = *( n_of_atom_in_residues + 0 ) ;
  }
  else if( exs == 19 && natomselect > natom ) // Will be dead ... 
  {
    printf("\nThere are only %d atoms in this system ... you cannot select more than that ... \n" , natom );
    
    if( natomgrotitle > natomgroline && natomselect <= natomgrotitle )
    {
      printf("\nAlthough ... the second line of your initial .gro file did indicate there were supposed to be %d atoms in system ... So go back and make sure what you are trying to do ... \n" , natomgrotitle );
    }
    else if( natomgrotitle < natomgroline && natomselect <= natomgroline )
    {
      printf("\nAlthough ... your initial .gro file did describe %d atoms in system ... So go back and make sure what you are trying to do ... \n" , natomgroline );
    }
    
    exit( 78 );
  }
  else if( exs == 19 && natomselect <= natom )
  {
    printf("\nYou have selected %d atoms for rotation ... There are %d atoms en toto in this system ... \n" , natomselect , natom );
  
  }
  else if( exs == 20 )
  {
    natomselect = natom ;
  }
  else
  {
    printf("\nSomething is wrong with the atom selection process ... NAtom = %d , NAtomSelect = %d ... \n" , natom , natomselect );
    
    exit( 78 );
  }
  


  if( exD == 28 )
  {
    natomDump = natom ;
  }
  else if( exD == 30 )
  {
    natomDump = natom ;
  }
  else if( exD == 31 )
  {
    natomDump = natomselect ;
    
    printf("\nBased on command-line input , only [ %d ] solute atoms will be dumped ...\n\n" , natomselect ) ;
  }
  else if( exD == 29 )
  {
    if( natomDump <= natom && natomDump > natomselect )
    {
      printf("\nBased on command-line input , besides solute , [ %d ] atoms from solvent will be dumped ...\n\n" , natomDump - natomselect ) ;
    }
    else if( natomDump == natomselect )
    {
      printf("\nBased on command-line input , only [ %d ] solute atoms will be dumped ...\n\n" , natomselect ) ;
    }
    else if( natomDump < natomselect && natomDump >= 0 )
    {
      printf("\nWARNING : You chose to dump ONLY PART OF SOLUTE atoms [ %d ] into your cndo .dat file ...\n\n" , natomDump ) ;
    }
    else if( natomDump < 0 )
    {
      natomDump = natomselect ;
      
      printf("\nBased on command-line input , only [ %d ] solute atoms will be dumped ...\n\n" , natomselect ) ;
    }
    else if( natomDump > natom )
    {
      printf("\nWARNING : There are in total only [ %d ] atoms in the system , so you cannot request more than [ %d ] atoms dumped ...\n\n" , natom , natom ) ;
      
      printf("\nNow we re-set the natomDump to be natom ...\n\n" ) ;
      
      natomDump = natom ; 
    }
    
  
  
  }
  





  // -------------------------------> Reading ITP File ... <---------------------------------- //

  int itpinfo , natomITP ;

  if( exx != 99 )
  {
    // =====> Pre-Loading ... 
    
    printf("\nNow let's pre-load the .itp file and see how many atoms it is describing ... \n");
    
    iline = 1 ;
    
    iload = 0 ;
    
    fsearch( pitpinput , "atoms" ) ;
    
    fskip( pitpinput , 1 );

    
    
    while( ( itpinfo = freadline( buffer , MAXCHARINLINE , pitpinput , ';' ) ) != 0 )
    { 
      //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
      
      //info = freadline( buffer , MAXCHARINLINE , pinputfile , ';' );
      
      //printf("\nNow we are at : %s\n" , buffer );
      
      //printf("\n INFO is %d ...\n" , info );
      
      blank_signal = stellblank( buffer ) ;
      
      if( blank_signal == 0 )
      {
        printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      }
      else if( blank_signal == 1 )
      {  
        //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
        
        if( ( tmp_char = getfirst( buffer ) ) == ';' )
        {
          printf("\nThis is a comment line ... So nothing will be loaded ...\n");
          
          //fskip( pinputfile , 1 );
        }
        else if( ( tmp_char = getfirst( buffer ) ) == '[' )
        {
          printf("\nSTARTING OF NEW DIRECTIVE ... END READING ... \n\n");
          
          break ;
        }
        else
        {
          //printf("\nLine reads : %s ...\n" , buffer );
          
          iload ++ ;
          
        }
        //printf("\n%s\n" , buffer );
      }
      else
      {
        printf("\nSomething is wrong with the reading file part ...\n");
        
        exit(1);
      }
      
      iline ++ ;
    
    }//while( info != 0 );

    natomITP = iload ;
    
    printf("\nThere are %d atoms described in itp file ...\n" , natomITP );

    
    
    /*
    if( natomITP != natomselect )
    {
      printf("\nWhile you specified you wanted %d atoms as the solute, in your itp file, there are only %d atoms being described ...\n" , natomsoluteSelect , natomITP );
      
      printf("\nPlease check your itp file and make sure the # of atoms match ...\n");
      
      printf("\nWe will continue anyway but once we find any required info does not exist in your itp file , we will terminate this process immediately ...\n\n") ;
    }
    */

  }
  else
  {
    natomITP = natom ;  
    
    natomselect = natom ;
  }

  ITP atomdatabase[ natomITP ];
  
  if( exx != 99 )
  {
    // =====> Loading ... 
    
    printf("\nNow let's actually load the .itp file  ... \n");
    
    iline = 1 ;
    
    iload = 0 ;
    
    //ITP atomdatabase[ natomITP ];
    
    rewind( pitpinput ) ;
    
    fsearch( pitpinput , "atoms" ) ;
    
    fskip( pitpinput , 1 );
    
    while( ( itpinfo = freadline( buffer , MAXCHARINLINE , pitpinput , ';' ) ) != 0 )
    { 
      //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
      
      //info = freadline( buffer , MAXCHARINLINE , pinputfile , ';' );
      
      //printf("\nNow we are at : %s\n" , buffer );
      
      //printf("\n INFO is %d ...\n" , info );
      
      blank_signal = stellblank( buffer ) ;
      
      if( blank_signal == 0 )
      {
        //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      }
      else if( blank_signal == 1 )
      {  
        //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
        
        if( ( tmp_char = getfirst( buffer ) ) == ';' )
        {
          //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
          
          //fskip( pinputfile , 1 );
        }
        else if( ( tmp_char = getfirst( buffer ) ) == '[' )
        {
          //printf("\nSTARTING OF NEW DIRECTIVE ... END READING ... \n\n");
          
          break ;
        }
        else
        {
          //printf("\nLine reads : %s ...\n" , buffer );
          
          iload ++ ;
          
          strpickword( buffer , 1 , cache );
          
          atomdatabase[ iload -1 ].nr = atoi( cache ) ;
          
          strpickword( buffer , 2 , cache );
          
          strcpy( atomdatabase[ iload -1 ].type , cache );
          
          strpickword( buffer , 3 , cache );
          
          atomdatabase[ iload -1 ].resnr = atoi( cache ) ;
          
          strpickword( buffer , 4 , cache );
          
          strcpy( atomdatabase[ iload -1 ].residue , cache );
          
          strpickword( buffer , 5 , cache );
          
          strcpy( atomdatabase[ iload -1 ].atomname , cache );
          
          strpickword( buffer , 6 , cache );
          
          atomdatabase[ iload -1 ].cgnr = atoi( cache ) ;
          
          strpickword( buffer , 7 , cache );
          
          atomdatabase[ iload -1 ].charge = atof( cache ) ;
          
          strpickword( buffer , 8 , cache );
          
          atomdatabase[ iload -1 ].mass = atof( cache ) ;
          
          printf("\nCharge of this atom is %lf ...\n" , atomdatabase[ iload -1 ].charge ) ;
   
        }
        //printf("\n%s\n" , buffer );
      }
      else
      {
        printf("\nSomething is wrong with the reading file part ...\n");
        
        exit(1);
      }
      
      iline ++ ;
    
    }
  
  }

  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
  
 // ==============> Organizing Info and Defining Layers ... <========= //
 
 // ---------------> Allocating mem for dat array ...
 
  DAT atomcast[ natom ];

  for( iatom = 0 ; iatom < natom ; iatom ++ )
  {
    atomcast[ iatom ].cx = atomlist[ iatom ].cx * 10.00 ;
    
    atomcast[ iatom ].cy = atomlist[ iatom ].cy * 10.00 ;
    
    atomcast[ iatom ].cz = atomlist[ iatom ].cz * 10.00 ;
  
    atomcast[ iatom ].atomlabel = tellatom( atomlist[ iatom ].atomname );
    
    //atomcast[ iatom ].atommass = tellmass( atomlist[ iatom ].atomname );
    
    atomcast[ iatom ].atomcharge = 0.00 ;
    
    //printf("\nNo. %d atom ; X = %lf ; Y = %lf ; Z = %lf ; Atom = %d Mass = %lf ...\n" , iatom+1 , atomcast[ iatom ].cx , atomcast[ iatom ].cy , atomcast[ iatom ].cz , atomcast[ iatom ].atomlabel , atomcast[ iatom ].atommass );
  
  
  }

  

  // ==============> Loading information into atomcast ... <========= //

  int itype = 0 ;

  /*
  
  FILE * debug ;
  
  debug = fopen( "atomnames.deb" , "wb+" );
  
  for( iatom = 0 ; iatom < natom ; iatom ++ )
  {
    fprintf( debug , "\n%d\t%s\n" , iatom + 1 , atomlist[ iatom ].atomname );
  
  }

  fclose( debug );
  
  debug = fopen( "atomtypes.deb" , "wb+");
  
  for( itype = 0 ; itype < ntype ; itype ++ )
  {
    fprintf( debug , "%8d   %s   %lf\t\n" , atomdatabase[ itype ].nr , atomdatabase[ itype ].atomname , atomdatabase[ itype ].charge );
  }
  
  fclose( debug );

  */

  
  int info_res , info_atomname ;
  
  int ntype ;
  
  if( exx != 99 )
  {
    ntype = natomITP ;
    
    for( iatom = natomselect  ; iatom < natom ; iatom ++ )
    {
      for( itype = 0 ; itype < ntype ; itype ++ )
      {
        if( ( info_res = strcmp( atomlist[ iatom ].resname , atomdatabase[ itype ].residue ) ) == 0 && ( info_atomname = strcmp( atomlist[ iatom ].atomname , atomdatabase[ itype ].atomname ) ) == 0 )
        {
          atomcast[ iatom ].atomcharge = atomdatabase[ itype ].charge ;
          
          //printf("\nNo.%d atom , charge is %lf ...\n" , iatom + 1 , atomcast[ iatom ].atomcharge );
          
          break ;
        
        }

      }
    
    }

  }




  
  // ---------------> Outputing ...
 
  pCNDOoutput = fopen( outCNDOname , "wb+" );
  
   
  fprintf( pCNDOoutput , "%s\n" , inpgroname );

  fprintf( pCNDOoutput , "%s\n" , "HAMILT= INDO" );
  
  fprintf( pCNDOoutput , "%s\n" , "STOP= CI" );
  
  fprintf( pCNDOoutput , "%s\n" , "ROTINV= YES" );
  
  //fprintf( pCNDOoutput , "%s\n" , "SHIFT= 20" );
  
  fprintf( pCNDOoutput , "%s\n" , "BETA= INDO/S" );
  
  fprintf( pCNDOoutput , "%s\n" , "POINTGRP= C1" );
  
  fprintf( pCNDOoutput , "%s\n" , "EX_FROM= 60" );
  
  fprintf( pCNDOoutput , "%s\n" , "MAX_CI= 60" );
  
  fprintf( pCNDOoutput , "%s\n" , "CI_DUMP= 60" );
  
  //fprintf( pCNDOoutput , "%s\n" , "DUMP= MAX" );
  
  fprintf( pCNDOoutput , "%s%d\n" , "CHARGE= " , charge );
  
  fprintf( pCNDOoutput , "%s%d\n" , "MULT_CI= " , multiplicity );
  
  fprintf( pCNDOoutput , "%s\n" , "MAX_ITS= 300" );
  
  fprintf( pCNDOoutput , "%s\n\n" , "RESTART= MO" );
  
  

  
  if( natomDump >= natomselect )
  {
    for( iatom = 0 ; iatom < natomselect ; iatom ++ )
    {
      fprintf( pCNDOoutput , "%7.3f   %7.3f   %7.3f   %5d\n" , atomcast[ iatom ].cx , atomcast[ iatom ].cy , atomcast[ iatom ].cz , atomcast[ iatom ].atomlabel );
  
    }  
  }
  else
  {
    for( iatom = 0 ; iatom < natomDump ; iatom ++ )
    {
      fprintf( pCNDOoutput , "%7.3f   %7.3f   %7.3f   %5d\n" , atomcast[ iatom ].cx , atomcast[ iatom ].cy , atomcast[ iatom ].cz , atomcast[ iatom ].atomlabel );
  
    }  
  }

  
  //fprintf( pCNDOoutput , "\n\n\n" );


  if( exx != 99 )
  {
    if( natomDump > natomselect && natomDump <= natom )
    {
      for( iatom = natomselect ; iatom < natomDump ; iatom ++ )
      {
          //printf("\nPrinting out No.%d atom which is in residue : %s into CNDO input file ... \n\n" , iatom + 1 , atomlist[ iatom ].resname );
      
          fprintf( pCNDOoutput , "%7.3f   %7.3f   %7.3f   %5d     %10.6f\n" , atomcast[ iatom ].cx , atomcast[ iatom ].cy , atomcast[ iatom ].cz , -1*atomcast[ iatom ].atomlabel , atomcast[ iatom ].atomcharge );
    
      }
    }
    
  } 


  fprintf( pCNDOoutput , "\n\n\n\n\n" ) ;
   /*
  */
  
  
  // -----------------> The End ... Really???
  
  return(0);
  
  
  
  }
bool LoadObjFile(U8 * model_file, Mesh & mesh)
{
	static VertexArray::iterator i;
	

	U8 buffer[128];

	FILE * f = fopen((const char *)model_file,"r");
	if (f==NULL)
		return false;

	while (freadline(f,buffer,128)==0)
	{
		LoadObjFileStateMachine(buffer,mesh);
	}

	/*
	Bounding sphere building
	*/
	Vector3 mean;
	for (i=mesh.vertices.begin();i!=mesh.vertices.end();i++)
		mean += *i;

	mean /= (REAL)mesh.vertices.size();
	mesh.boundingsphere.center = mean;

	REAL max_dist=0;
	REAL d;
	Vector3 dist_to_point;
	for (i=mesh.vertices.begin();i!=mesh.vertices.end();i++)
	{
		dist_to_point = (*i)-mean;
		d = dist_to_point.Length2();
		if (d>=max_dist)
			max_dist = d;
	}

	mesh.boundingsphere.radius = sqrt_real(max_dist);

	/*
	AABB Computing
	*/
	Vector3 maxs, mins;
	maxs = mesh.vertices[0];
	mins = mesh.vertices[0];
	for (i=mesh.vertices.begin();i!=mesh.vertices.end();i++)
	{
		if (i->x > maxs.x)
			maxs.x = i->x;
		if (i->y > maxs.y)
			maxs.y = i->y;
		if (i->z > maxs.z)
			maxs.z = i->z;

		if (i->x < mins.x)
			mins.x = i->x;
		if (i->y < mins.y)
			mins.y = i->y;
		if (i->z < mins.z)
			mins.z = i->z;
	}
	
	mesh.aabb.center = (maxs+mins)/2;
	mesh.aabb.widths = maxs-mins;

	return true;
}
Exemple #9
0
static
int
is_dsakey_in_keyfile(DSA *dsa_1, char *host, char *filename)
{
  FILE *fp = NULL;
  char *line_buf = NULL;
  char *str = NULL;
  char *str_base64 = NULL;
  Buffer keyfile_buf;
  BIGNUM *bn_p = NULL;
  BIGNUM *bn_q = NULL;
  BIGNUM *bn_g = NULL;
  BIGNUM *bn_pub_key = NULL;
  int ret = 1;
  size_t str_size = 0;
  int i;


  if (!dsa_1 || !host || !filename)
    return 0;

  memset(&keyfile_buf, 0, sizeof(keyfile_buf));

  /* Open the keyfile */

  if ( (fp = fopen(filename, "r")) == NULL) {
    /* no key file */
    ret = 1;
    goto is_dsakey_in_keyfile_cleanup;
  }

  /* Get memory for a line buffer */

  if ( (line_buf = pal_malloc(sizeof(char) * 4096)) == NULL) {
    ret = 0;
    goto is_dsakey_in_keyfile_cleanup;
  }

  while (freadline(line_buf, 4095, fp) != EOF) {
    int len;

    str_base64 = strtok(line_buf, " ");

    if (strcmp(host, str_base64) != 0)
      continue;

    /* We got a match on the hostname
     * Now we assemble a DSA object
     * with what we have in the buffer
     */

    str_base64 = strtok(NULL, " ");

    if (strcmp("ssh-dss", str_base64) != 0)
      continue;

    /* We got a match on the key type as
       well, going on
    */

    str_base64 = strtok(NULL, " ");

    /*
     * Get the base64 data
     * and discard ssh-dss first
     */

    str_size = pal_strlen(str_base64) * sizeof(char);

    if ( (str = pal_malloc(str_size)) == NULL) {
      ret = 0;
      goto is_dsakey_in_keyfile_cleanup;
    }

    if ( (len = base64decode(str, str_base64)) < 1) {
      ret = 0;
      goto is_dsakey_in_keyfile_cleanup;
    }

    /* Fill a buffer structure with this data
     */

    buffer_init(&keyfile_buf);
    if (keyfile_buf.buf == NULL) {
      ret = 0;
      goto is_dsakey_in_keyfile_cleanup;
    }

    buffer_append(&keyfile_buf, str, str_size);

    /* Now get some BN filled with the data
     * from the buffer and compare
     * those with what we got in the incoming
     * dsa object.
     */

    bn_p = BN_new();
    bn_q = BN_new();
    bn_g = BN_new();
    bn_pub_key = BN_new();

    if (bn_p == NULL ||
  bn_q == NULL ||
  bn_g == NULL ||
  bn_pub_key == NULL) {
      ret = 0;
      goto is_dsakey_in_keyfile_cleanup;
    }

    /* String is skipped XXX */
    buffer_get_string(&keyfile_buf, (unsigned int*)&i);  // Bogus i returns the string length, not used
    buffer_get_bignum(&keyfile_buf, bn_p);
    buffer_get_bignum(&keyfile_buf, bn_q);
    buffer_get_bignum(&keyfile_buf, bn_g);
    buffer_get_bignum(&keyfile_buf, bn_pub_key);

    if ( !BN_cmp(dsa_1->p, bn_p) &&
   !BN_cmp(dsa_1->q, bn_q) &&
   !BN_cmp(dsa_1->g, bn_g) &&
   !BN_cmp(dsa_1->pub_key, bn_pub_key) )
      ret = 2;
    else ret = 3;
  }

is_dsakey_in_keyfile_cleanup:

    if (str)
      pal_free(str);
    if (line_buf)
      pal_free(line_buf);
    if (fp)
      fclose(fp);
    if (bn_p)
      BN_clear_free(bn_p);
    if (bn_q)
      BN_clear_free(bn_q);
    if (bn_g)
      BN_clear_free(bn_g);
    if (bn_pub_key)
      BN_clear_free(bn_pub_key);
    if (keyfile_buf.buf)
      buffer_free(&keyfile_buf);

  return ret;
}
Exemple #10
0
/**
 * Load configuration from file.
 * @param config Configuration to load
 * @param filename File name to load configuration from
 * @return Non-zero value on success
 */
int config_load(struct config_t *config, char *filename)
{
    FILE *file = fopen(filename, "r");

    if (file != NULL)
    {
        for (;;)
        {
            char *line;
            if (freaduntil(fileno(file), &line, '=') == 0)
                break;

            if (!strcmp(line, "document_root"))
            {
                char *document_root;
                freadline(fileno(file), &document_root);

                if (config->document_root)
                    free(config->document_root);

                config->document_root = realpath(document_root, NULL);
                free(document_root);
            }
            else if (!strcmp(line, "mode"))
            {
                char *mode;
                freadline(fileno(file), &mode);

                config->mode = mode;
            }
            else if (!strcmp(line, "inetd_service"))
            {
                char *inetd_service;
                freadline(fileno(file), &inetd_service);

                config->inetd_service = inetd_service;
            }
            else if (!strcmp(line, "cgi_enabled"))
            {
                char *cgi_enabled;
                freadline(fileno(file), &cgi_enabled);

                config->cgi_enabled = atoi(cgi_enabled);
                free(cgi_enabled);
            }
            else if (!strcmp(line, "port"))
            {
                char *port;
                freadline(fileno(file), &port);

                config->port = atoi(port);
                free(port);
            }

            free(line);
        }
    }
    else
    {
        return 0;
    }

    return 1;
}
Exemple #11
0
int preLoadGRO( FILE * pgroinput )
{
  int groinfo ;
  
  int iline = 0 ;
  
  int iload = 0 ;
  
  int natomgroline = 0 ;
  
  int blank_signal , info ;

  char buffer[ MAXCHARINLINE ] ;
  
  //char cache[ MAXCHARINLINE ] ;

  char tmp_char ;
  
  
  
  rewind( pgroinput ) ;
    
  fskip( pgroinput , 2 ) ;
  
  while( ( groinfo = freadline( buffer , MAXCHARINLINE , pgroinput , ';' ) ) != 0 )
  { 
    //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
    
    //info = freadline( buffer , MAXCHARINLINE , pinputfile , ';' );
    
    //printf("\nNow we are at : %s\n" , buffer );
    
    //printf("\n INFO is %d ...\n" , info );
    
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == ';' )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        //printf("\nLine reads : %s ...\n" , buffer );
              
        iload ++ ;
        
      }
      
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    iline ++ ;
  
  }//while( info != 0 );

  
  natomgroline = iload - 1 ;
  
  
  


  return( natomgroline ) ;


}
Exemple #12
0
int preLoadEntry( FILE * pfile , char entryName[] , char commentSymbol )
{
  
  int iline = 0 ;
  
  int iload = 0 ;
  
  int blank_signal , info ;

  char buffer[ MAXCHARINLINE ] ;
  
  //char cache[ MAXCHARINLINE ] ;

  char tmp_char ;
  
  
  
  rewind( pfile ) ;
  
  info = fsearch( pfile , entryName ) ;
  
  if( info == NO )
  {
    printf("\nNo Entry Name [ %s ] Found !\n\n" , entryName ) ;
    
    exit( 179 ) ;
  
  }
  
  fskip( pfile , 1 ) ;

  while( ( info = freadline( buffer , MAXCHARINLINE , pfile , commentSymbol ) ) != 0 )
  { 
    //printf("\n//--------------> WORKING ON NO. %d LINE ... <-------------//\n" , iline );
    
    //info = freadline( buffer , MAXCHARINLINE , pinputfile , ';' );
    
    //printf("\nNow we are at : %s\n" , buffer );
    
    //printf("\n INFO is %d ...\n" , info );
    
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == commentSymbol )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        //printf("\nLine reads : %s ...\n" , buffer );
              
        iload ++ ;
        
      }
      
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    iline ++ ;
  
  }//while( info != 0 );



  return( iload ) ;


}
Exemple #13
0
static int
_file_put_printer(const char *file, const ns_printer_t *printer)
{
	FILE	*ifp,
	    *ofp;
	char *tmpfile;
	int fd;
	int exit_status = 0;
	int size;

	size = strlen(file) + 1 + 20;
	if ((tmpfile = malloc(size)) == NULL)
		return (-1);

	if (snprintf(tmpfile, size, "%sXXXXXX", file) >= size) {
		syslog(LOG_ERR, "_file_put_printer:buffer overflow:tmpfile");
		return (-1);
	}

	/* LINTED */
	while (1) {	/* syncronize writes */
		fd = open(file, O_RDWR|O_CREAT|O_EXCL, 0644);
		if ((fd < 0) && (errno == EEXIST))
			fd = open(file, O_RDWR);
		if (fd < 0) {
			if (errno == EAGAIN)
				continue;
			free(tmpfile);
			return (-1);
		}
		if (lockf(fd, F_TLOCK, 0) == 0)
			break;
		(void) close(fd);
	}

	if ((ifp = fdopen(fd, "r")) == NULL) {
		(void) close(fd);
		free(tmpfile);
		return (-1);
	}

	if ((fd = mkstemp(tmpfile)) < 0) {
		(void) fclose(ifp);
		free(tmpfile);
		return (-1);
	}

	(void) fchmod(fd, 0644);
	if ((ofp = fdopen(fd, "wb+")) != NULL) {
		char buf[4096];

		(void) fprintf(ofp,
	"#\n#\tIf you hand edit this file, comments and structure may change.\n"
	"#\tThe preferred method of modifying this file is through the use of\n"
	"#\tlpset(1M)\n#\n");

	/*
	 * Handle the special case of lpset -x all
	 * This deletes all entries in the file
	 * In this case, just don't write any entries to the tmpfile
	 */

		if (!((strcmp(printer->name, "all") == 0) &&
		    (printer->attributes == NULL))) {
			char *t, *entry, *pentry;

			(void) _cvt_printer_to_entry((ns_printer_t *)printer,
			    buf, sizeof (buf));
			t = pentry = strdup(buf);

			while (freadline(ifp, buf, sizeof (buf)) != NULL) {
				ns_printer_t *tmp = (ns_printer_t *)
				    _cvt_nss_entry_to_printer(buf, "");

				if (ns_printer_match_name(tmp, printer->name)
				    == 0) {
					entry = pentry;
					pentry = NULL;
				} else
					entry = buf;

				(void) fprintf(ofp, "%s\n", entry);
			}

			if (pentry != NULL)
				(void) fprintf(ofp, "%s\n", pentry);
			free(t);
		}

		(void) fclose(ofp);
		(void) rename(tmpfile, file);
	} else {
		(void) close(fd);
		(void) unlink(tmpfile);
		exit_status = -1;
	}

	(void) fclose(ifp);	/* releases the lock, after rename on purpose */
	(void) free(tmpfile);
	return (exit_status);
}
Exemple #14
0
int main( int argc, char * argv[] )
{
  
  FILE * pDATinput , * pGJFoutput ;

  char inpDATname[ 100 ] , outGJFname[ 100 ] ;
  
  char method[ 200 ] ;

  int multiplicity , charge ;

  int natom , ncart , natomselect , natomPrint ; 
  
  int iatom ;


  double dtmp ; 
  
  double dtmpArray[ 100 ] ;

  char buffer[ MAXCHARINLINE ] ;
  
  char cache[ MAXCHARINLINE ] ;
  
  char tmpString[ 150 ] ;
  
  char tmp_char ;

  int itmp , itmp2 ; 
  
  

  // --------> Declaring utility functions ...


  // --------> Some default values  ... 

  multiplicity = 1 ;
  
  charge = 0 ;
  
  strcpy( method , "#P ZIndo( Singlets , NStates = 15 ) NoSymm Pop=Full Test" ) ;
  

    // ==============> Handling the file names and Charge & Multiplicity ... <========= //
  
  
  // -------> Parsing the Command Line Arguments ... 

  char ** pcmd ;

  pcmd = argv ; //pcmd ++ ; 

  int icmd = 1 ;
  
  
  //int exn = 10 ; int exr  = 16 ; int exR = 18 ; int exH  = 22 ; int exM = 28 ; int exL = 30 ; 

  int exf = 1 ; int exo = 3 ;
  
  int exs = 18 ; int exmethod = 28 ;

  char * flag ;
  
  printf("\n%d command-line arguments provided ...\n" , argc );
  
  if( argc == 1 )
  {
    printf("\n\nNo command-line arguments provided ... Mission aborting ...\n\n");
    
    printf("\nPlease refer to the usage by typing ' %s -h '\n\n" , * argv );
    
    exit(1); 
  
  
  }

  while( icmd < argc )
  {  
    pcmd ++ ; 

    flag = * pcmd ;

    printf("\nNo.%d argument , Currently @ flag = %s ...\n\n" , icmd , flag );

    if( ( * flag == '-' ) && ( strlen( flag ) == 2 ) )
    {
      switch ( *( flag + 1 ) )
      {
	      
	      case 'f' : strcpy( inpDATname , *( ++ pcmd ) ) ; 
			 
                     printf("\nCommand-line argument indicates : Input File name : %s ...\n" , inpDATname ); 
	      
	                 exf = 7 ; 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;

	      case 'o' : strcpy( outGJFname , *( ++ pcmd ) ) ;
	      
	                 printf("\nCommand-line argument indicates : Output File name : %s ...\n" , outGJFname ); 
	                 
	                 exo = 9 ; 
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ; 
	                 
         
	      case 'L' : strcpy( method , *( ++ pcmd ) ) ;
	      
	                 printf("\nCommand-line argument indicates : G09 Method is : %s ...\n" , method ); 
	                 
	                 exmethod = 29 ;
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ; 

         
	      case 's' : strcpy( tmpString , *( ++ pcmd ) ) ;
	      
	                 if( strcmp( tmpString , "all" ) == 0 || strcmp( tmpString , "All" ) == 0 )
	                 {
	                   exs = 20 ;
	                   
	                   printf("\nCommand-line argument indicates : All atoms will be chosen as solute ...\n" );
	                 }
	                 else
	                 {
	                   printf("\nReceived information : %s ...\n" , tmpString ) ;
	                   
	                   natomselect = atoi( tmpString ); 
	                  
	                   exs = 19 ;
	                   
	                   printf("\nCommand-line argument indicates : First %d atoms will be chosen as solute ...\n" , natomselect );
	                 }
	                 
	                 icmd = icmd + 2 ; 
	                 
	                 break ;
	
	
	      case 'h' : printf("\nUsage:  %s [ -f 'input dat file name' ] [(optional) -o 'generated g09 input file name' ] [ -s # of atoms chosen as the solute ] [ -L Method for G09 Calculations ]\n\n" , * argv ); 
	                 
	                 printf("\nNOTE : 1) [ -s all ] or [ -s All ] indicates all atoms chosen as solute;\n\n       2) Default for -s is all atoms when nresidue = 1  or natom in 1st residue when nresidue != 1 \n");
	                 
	                 //exh = 9 ;
	                 
	                 icmd = icmd + 1 ; 
	                 
	                 exit(1) ;

	      default : printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv ); 
	      
	                icmd = argc ; 
	                
	                exit(1);

      
      
      
      }
    
    }
    else
    {
        printf("\n\nInvalid option ' %s ' ... Please refer to the usage by typing ' %s -h '\n\n" , flag , * argv );

	    exit(1);
      
      
    }
    
 
  } 
  
  
  // --------> Setting DEFAULT value for important variables ... 

  
  char defGJFname[100] , defDATname[100] ;

  int inputnamelength , outputnamelength ;
  
  switch( exf * exo )  // File Names ... int exf = 1 / 7 ; int exo = 3 / 9; 
  {
    case 1 * 3 : strcpy( inpDATname , "sys.dat" ); 
    
                 strcpy( outGJFname , "sys.inp" ) ;
                 
                 break ;
                 
                 
    case 1 * 9 : outputnamelength = strlen( outGJFname ) ;   
     
                 strncpy( defDATname, outGJFname , outputnamelength - 4 ) ;
             
                 *( defDATname + outputnamelength - 4 ) = '\0' ;
             
                 strcat( defDATname, ".dat") ;
             
                 strcpy( inpDATname , defDATname );
                 
                 break ;
                 
                 
    case 7 * 3 : inputnamelength = strlen( inpDATname ) ; 
      
                 strncpy( defGJFname, inpDATname , inputnamelength - 4 ) ;
             
                 *( defGJFname + inputnamelength - 4 ) = '\0' ;
             
                 strcat( defGJFname, ".inp") ;
              
                 strcpy( outGJFname , defGJFname ) ;
                 
                 break ;
                 
    case 7 * 9 : printf("\n\nHoorayyyyyyyy ... All file names are specified !!!\n\n");
     
                 break ;
                 

  
  }


  // --------------> Summarizing and File Access ...
  
  printf("\n\nInput CNDO .dat file name is : %s ...\n" , inpDATname );
  
  printf("\nOutput G09 inp file name is %s ...\n" , outGJFname );
    
  
  

  if( ( pDATinput = fopen( inpDATname , "r" ) ) == NULL )
  {
    printf("\nUser defined .dat file %s does not exist ... \n" , inpDATname );
   
    exit( 3 );
  }
  
  // pGJFoutput = fopen( outGJFname , "wb+" ) ;

  // -------------->  Reading information from CNDO .dat file ...

  int iline = 0 , nRouteLines ;
  
  int iload = 0 , nload ;
  
  int blank_signal , info ;
  
  int isoluteAtom = 0 , nsoluteAtom = 0 ;
  
  int ipointCharge = 0 , npointCharge  = 0 ;
  
  
  double * molecularSpecification ;


  if( fsearch( pDATinput , "CHARGE=" ) == 1 )
  {
     fscanf( pDATinput , "%s" , cache ) ;
     
     charge = atoi( cache ) ;
  
  }

  rewind( pDATinput ) ;
  
  if( fsearch( pDATinput , "MULT_CI=" ) == 1 )
  {
     fscanf( pDATinput , "%s" , cache ) ;
     
     multiplicity = atoi( cache ) ;
  
  }

  printf("\nCharge is %d , Multiplicity is %d ...\n" , charge , multiplicity ) ;
  
  rewind( pDATinput ) ;
  
  
  while( ( info = freadline( buffer , MAXCHARINLINE , pDATinput , '$' ) ) != 0 )
  {
    blank_signal = stellblank( buffer ) ;
    
    printf("\nLine reads : %s ...\n" , buffer );
    
    if( blank_signal == 0 )
    {
      break ;
    } 
    else
    {
      iline ++ ;
    }
     
  }
  
  nRouteLines = iline ;
  
  
  
  while( ( info = freadline( buffer , MAXCHARINLINE , pDATinput , '$' ) ) != 0 )
  {
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == '$' )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        printf("\nLine reads : %s ...\n" , buffer );
        
        itmp = inLineWC( buffer ) ;
        
        if( itmp == 4 )
        {
          isoluteAtom ++ ;
        
        }
        else if( itmp == 5 )
        {
          ipointCharge ++ ;
        }
        else
        {
          continue ;
        }
        
      }
      
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    iload ++ ;
  }
  
  nload = iload ; nsoluteAtom = isoluteAtom ; npointCharge = ipointCharge ;
  
  printf("\n En TOTO %d coordinates and other specifications loaded ... %d are atoms and %d are point charges ... \n" , nload , isoluteAtom , ipointCharge ) ;
  
  
  
  
  DAT atomlist[ nsoluteAtom + npointCharge ] ;
  
  rewind( pDATinput ) ;
  
  fskip( pDATinput , nRouteLines ) ;
  
  iload = 0 ; isoluteAtom = 0 ; ipointCharge = 0 ;
  
  
  while( ( info = freadline( buffer , MAXCHARINLINE , pDATinput , '$' ) ) != 0 )
  {
    blank_signal = stellblank( buffer ) ;
    
    if( blank_signal == 0 )
    {
      //printf("\nNo.%d line is a blank line ... Moving on ...\n" , iline ) ;
      
      continue ;
    }
    else if( blank_signal == 1 )
    {  
      //printf("\nNo.%d line is NOT a blank line ... loading ...\n" , iline );
      
      if( ( tmp_char = getfirst( buffer ) ) == '$' )
      {
        //printf("\nThis is a comment line ... So nothing will be loaded ...\n");
        
        //fskip( pinputfile , 1 );
        
        continue ;
      }
      else
      {
        //printf("\nLine reads : %s ...\n" , buffer );
        
        itmp = inLineWC( buffer ) ;
        
        if( itmp == 4 )
        {
          strpickword( buffer , 1 , cache ) ;
          
          atomlist[ isoluteAtom ].cx  = atof( cache ) ;
          
          strpickword( buffer , 2 , cache ) ;
          
          atomlist[ isoluteAtom ].cy  = atof( cache ) ;
          
          strpickword( buffer , 3 , cache ) ;
          
          atomlist[ isoluteAtom ].cz  = atof( cache ) ;
          
          strpickword( buffer , 4 , cache ) ;
          
          atomlist[ isoluteAtom ].atomlabel  = atoi( cache ) ;
          
          printf("\n No. %d atom ...\n" , isoluteAtom ) ;
          
          isoluteAtom ++ ;
        
        }
        else if( itmp == 5 )
        {
          strpickword( buffer , 1 , cache ) ;
          
          atomlist[ nsoluteAtom + ipointCharge ].cx  = atof( cache ) ;
          
          strpickword( buffer , 2 , cache ) ;
          
          atomlist[ nsoluteAtom + ipointCharge ].cy  = atof( cache ) ;
          
          strpickword( buffer , 3 , cache ) ;
          
          atomlist[ nsoluteAtom + ipointCharge ].cz  = atof( cache ) ;
          
          strpickword( buffer , 4 , cache ) ;
          
          atomlist[ nsoluteAtom + ipointCharge ].atomlabel  = -1 * atoi( cache ) ;
          
          strpickword( buffer , 5 , cache ) ;
          
          atomlist[ nsoluteAtom + ipointCharge ].atomcharge = atof( cache ) ;
          
          printf("\n No. %d atom ...\n" , nsoluteAtom + ipointCharge ) ;
                    
          ipointCharge ++ ;
        }
        else
        {
          continue ;
        }
        
      }
      //printf("\n%s\n" , buffer );
    }
    else
    {
      printf("\nSomething is wrong with the reading file part ...\n");
      
      exit(1);
    }
    
    iload ++ ;
  }
  
  
  
  
  
  if( iload == nload && ipointCharge == npointCharge && isoluteAtom == nsoluteAtom )
  {
    printf("\n En TOTO %d coordinates and other specifications loaded ... %d are atoms and %d are point charges ... \n" , nload , nsoluteAtom , npointCharge ) ;
  }
  else
  {
    printf("\nEh...oh... Something is wrong during the loading ... \n");
    
    printf("\n En TOTO %d coordinates and other specifications loaded ... %d are atoms and %d are point charges ... \n" , nload , nsoluteAtom , npointCharge ) ;
    
    exit( 515 ) ;
  }
  
  
  natom = nsoluteAtom + npointCharge ;
  
  switch ( exs )
  {
    case 19 : natomPrint = natomselect ; break ;
    
    case 18 : natomPrint = nsoluteAtom ; break ;
    
    case 20 : natomPrint = natom ; break ;
    
    default : printf("\nSomething is wrong during the printing-out ...\n") ; exit( 538 ) ;
  
  }  
  
  
  
  // -------------->  Outputing ... 
  
  char chkname[ 100 ] , rwfname[ 100 ] ;
  
  outputnamelength = strlen( outGJFname ) ;   
  
  
  strncpy( chkname , outGJFname , outputnamelength - 4 ) ;
  
  *( chkname + outputnamelength - 4 ) = '\0' ;
  
  strcat( chkname, ".chk") ;
  
  
  strncpy( rwfname , outGJFname , outputnamelength - 4 ) ;
  
  *( rwfname + outputnamelength - 4 ) = '\0' ;
  
  strcat( rwfname, ".rwf") ;
  
  
  if( exmethod == 28 )
  {
    printf("\nNo QC method specified in command-line , go with ===> %s <===\n" , method );
  }
  

  
  pGJFoutput = fopen( outGJFname , "wb+" );
  
  fprintf( pGJFoutput , "%%chk=%s\n%%rwf=%s\n%%mem=4GB\n%%nprocshared=2\n\n" , chkname , rwfname );
  
  fprintf( pGJFoutput , "%s\n\n" , method );
  
  fprintf( pGJFoutput , "%s corresponding QC\n\n" , inpDATname );
  
  fprintf( pGJFoutput , "%d\t%d\t\n" , charge , multiplicity );
  
  for( iatom = 0 ; iatom < natomPrint ; iatom ++ )
  {
    fprintf( pGJFoutput , "%d\t% 16.12f\t% 16.12f\t% 16.12f\n" , atomlist[ iatom ].atomlabel , atomlist[ iatom ].cx , atomlist[ iatom ].cy , atomlist[ iatom ].cz );
  
  }


  
  
  int nwords , signal ;
  
  nwords = inLineWC( method ) ;

  signal = 0 ;


  for( itmp = 0 ; itmp < nwords ; itmp ++ )
  {
    strpickword( method , itmp + 1 , buffer ) ;

    if( strcmp( buffer , "dftba") == 0 || strcmp( buffer , "DFTBA") == 0 )
    {
      signal = 1 ;

      break ;
    }
  
  }
  
  
  if( signal == 1 )
  {
    fprintf( pGJFoutput , "\n@GAUSS_EXEDIR:dftba.prm\n\n" );
  }

  fprintf( pGJFoutput , "\n" ) ;


  fclose( pGJFoutput );
  









}
Exemple #15
0
int
main (int argc, char *argv[])
{
	struct pollfd pfd;
	char line[4096], *p;
	char *name, *id, *polname, *filters;
	int nfilters, res;
	time_t curtime;
	GList *items = NULL;

	GtkWidget *systracewin;
	GtkWidget *processname;
	GtkWidget *policyname;
	GtkWidget *processid;
	GtkWidget *syscallinfo;
	GtkWidget *statusline;
	GtkWidget *timeline;
	GtkWidget *reviewbutton;
	GtkWidget *detachlabel;
	GtkWidget *filterentry;

	GtkStyle *default_style, *red_style;

	/* Set up required parameters */
	parameters();

	gtk_set_locale ();
	gtk_init (&argc, &argv);

	add_pixmap_directory (PACKAGE_DATA_DIR "/pixmaps");
	add_pixmap_directory (PACKAGE_SOURCE_DIR "/pixmaps");

	/*
	 * The following code was added by Glade to create one of each component
	 * (except popup menus), just so that you see something after building
	 * the project. Delete any components that you don't want shown initially.
	 */
	systracewin = create_systracewin ();
	filterreview = create_filterreview();
	wizard = create_wizard();

	processname = lookup_widget(GTK_WIDGET(systracewin), "processname");
	processid = lookup_widget(GTK_WIDGET(systracewin), "processid");
	policyname = lookup_widget(GTK_WIDGET(systracewin), "policyname");
	syscallinfo = lookup_widget(GTK_WIDGET(systracewin), "syscallinfo");
	statusline = lookup_widget(GTK_WIDGET(systracewin), "statusline");
	timeline = lookup_widget(GTK_WIDGET(systracewin), "timeline");
	reviewbutton = lookup_widget(GTK_WIDGET(systracewin), "reviewbutton");
	wizardbutton = lookup_widget(GTK_WIDGET(systracewin), "wizardbutton");
	detachlabel = lookup_widget(GTK_WIDGET(systracewin), "detachlabel");
	filterentry = lookup_widget(GTK_WIDGET(systracewin), "filterentry");
	default_style = gtk_widget_get_style(processname);
	red_style = make_color(default_style, 0xd000, 0x1000, 0);
	red_style->private_font = gdk_font_load("-*-helvetica-bold-r-normal--*-140-*-*-*-*-iso8859-1");
	gtk_widget_set_style(processname, red_style);
	gtk_widget_set_style(processid, red_style);
	gtk_widget_set_style(policyname, red_style);
	gtk_widget_set_style(syscallinfo, red_style);

	/* Return key is not supposed to pop it up */
	gtk_combo_disable_activate(GTK_COMBO(filterentry));

	/* Connect to cradle server if requested */
	if (argc == 2 && strcmp(argv[1], "-C") == 0) {
		struct sockaddr_un sun;
		int s;
		char path[MAXPATHLEN];

		snprintf(path, sizeof(path), "/tmp/systrace-%d/%s",
		    getuid(), CRADLE_UI);

		if ((s = socket(AF_UNIX, SOCK_STREAM, 0)) == -1)
			err(1, "socket()");

		memset(&sun, 0, sizeof (sun));
		sun.sun_family = AF_UNIX;

		if (strlcpy(sun.sun_path, path, sizeof(sun.sun_path)) >=
		    sizeof(sun.sun_path))
			errx(1, "Path too long: %s", path);

		if (connect(s, (struct sockaddr *)&sun, sizeof(sun)) == -1)
			err(1, "connect()");

		if (dup2(s, fileno(stdin)) == -1)
			err(1, "dup2");
		if (dup2(s, fileno(stdout)) == -1)
			err(1, "dup2");
	}

	/* Make IO line buffered */
	setvbuf(stdin, NULL, _IONBF, 0);
	setvbuf(stdout, NULL, _IONBF, 0);
	while (1) {
		/* See if we can read from the file descriptor */
		memset(&pfd, 0, sizeof(pfd));
		pfd.fd = fileno(stdin);
		pfd.events = POLLIN;
		res = poll(&pfd, 1, 1000);
		if (res == -1) {
			if (errno == EINTR || errno == EAGAIN)
				break;
		} else if (res == 0) {
			while (gtk_events_pending())
				gtk_main_iteration();
			continue;
		}

		if (freadline(line, sizeof(line), stdin) == NULL)
			break;
		p = line;
		name = strsep(&p, ",");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		p++;
		strsep(&p, " ");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		id = strsep(&p, "(");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		strsep(&p, ":");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		p++;
		polname = strsep(&p, ",");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		strsep(&p, ":");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		p++;
		filters = strsep(&p, ",");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		nfilters = atoi(filters);
		strsep(&p, ":");
		if (p == NULL || *p == '\0')
			errx(1, "Bad input line");
		p++;

		gtk_label_set_text(GTK_LABEL(processname), name);
		gtk_label_set_text(GTK_LABEL(processid), id);
		gtk_label_set_text(GTK_LABEL(policyname), polname);
		gtk_label_set_text(GTK_LABEL(syscallinfo), p);
		gtk_label_set_text(GTK_LABEL(statusline), "");

		items = make_policy_suggestion(p);

		curtime = time(NULL);
		snprintf(line, sizeof(line), "%.25s", ctime(&curtime));
		gtk_label_set_text(GTK_LABEL(timeline), line);

		if (nfilters) {
			gtk_widget_set_sensitive(wizardbutton, 0);
			gtk_widget_set_sensitive(reviewbutton, 1);
			gtk_label_set_text(GTK_LABEL(detachlabel), "Automatic");
		} else {
			gtk_widget_set_sensitive(wizardbutton, 1);
			gtk_widget_set_sensitive(reviewbutton, 0);
			gtk_label_set_text(GTK_LABEL(detachlabel), "Detach");
		}

		gtk_widget_show (systracewin);

		gtk_combo_set_popdown_strings (GTK_COMBO(filterentry), items);
		g_list_foreach(items, free_list, NULL);
		g_list_free(items);

		do {
			gtk_main ();
			while (freadline(line, sizeof(line), stdin)) {
				if (!strcmp(line, "OKAY"))
					goto done;
				if (!strcmp(line, "WRONG"))
					break;
				gtk_label_set_text(GTK_LABEL(statusline), line);
			}
		} while (1);

	done:
		gtk_widget_hide (systracewin);

		while (gtk_events_pending())
			gtk_main_iteration();
	}
	return 0;
}
Exemple #16
0
int ccstree_main(int argc, char *argv[])
{
	const char *policy_file = proc_policy_process_status;
	static _Bool show_all = false;
	int i;
	for (i = 1; i < argc; i++) {
		char *ptr = argv[i];
		char *cp = strchr(ptr, ':');
		if (cp) {
			*cp++ = '\0';
			if (network_mode)
				goto usage;
			network_ip = inet_addr(ptr);
			network_port = htons(atoi(cp));
			network_mode = true;
			if (!check_remote_host())
				return 1;
		} else if (!strcmp(ptr, "-a")) {
			show_all = true;
		} else {
usage:
			fprintf(stderr, "Usage: %s "
				"[-a] [remote_ip:remote_port]\n", argv[0]);
			return 0;
		}
	}
	if (network_mode) {
		FILE *fp = open_write(show_all ? "proc:all_process_status" :
				      "proc:process_status");
		if (!fp) {
			fprintf(stderr, "Can't connect.\n");
			return 1;
		}
		get();
		while (freadline(fp)) {
			unsigned int pid = 0;
			unsigned int ppid = 0;
			int profile = -1;
			char *name;
			char *domain;
			sscanf(shared_buffer, "PID=%u PPID=%u", &pid, &ppid);
			name = strstr(shared_buffer, "NAME=");
			if (name)
				name = strdup(name + 5);
			if (!name)
				name = "<UNKNOWN>";
			if (!freadline(fp))
				break;
			sscanf(shared_buffer, "%u %u", &pid, &profile);
			domain = strchr(shared_buffer, '<');
			if (domain)
				domain = strdup(domain);
			if (!domain)
				domain = "<UNKNOWN>";
			task_list = realloc(task_list,
					    (task_list_len + 1) *
					    sizeof(struct task_entry));
			if (!task_list)
				out_of_memory();
			task_list[task_list_len].pid = pid;
			task_list[task_list_len].ppid = ppid;
			task_list[task_list_len].profile = profile;
			task_list[task_list_len].name = name;
			task_list[task_list_len].domain = domain;
			task_list[task_list_len].done = false;
			task_list_len++;
		}
		put();
		fclose(fp);
	} else {
		struct dirent **namelist;
		int i;
		int n;
		int status_fd;
		if (access(proc_policy_dir, F_OK)) {
			fprintf(stderr, "You can't use this command "
				"for this kernel.\n");
			return 1;
		}
		status_fd = open(policy_file, O_RDWR);
		if (status_fd == EOF) {
			fprintf(stderr, "Can't open %s\n", policy_file);
			return 1;
		}
		n = scandir("/proc/", &namelist, 0, 0);
		for (i = 0; i < n; i++) {
			char *name;
			char *domain;
			int profile = -1;
			unsigned int pid = 0;
			char buffer[128];
			char test[16];
			if (sscanf(namelist[i]->d_name, "%u", &pid) != 1)
				goto skip;
			memset(buffer, 0, sizeof(buffer));
			snprintf(buffer, sizeof(buffer) - 1, "/proc/%u/exe",
				 pid);
			if (!show_all &&
			    readlink(buffer, test, sizeof(test)) <= 0)
				goto skip;
			name = get_name(pid);
			if (!name)
				name = "<UNKNOWN>";
			snprintf(buffer, sizeof(buffer) - 1, "%u\n", pid);
			write(status_fd, buffer, strlen(buffer));
			get();
			memset(shared_buffer, 0, sizeof(shared_buffer));
			read(status_fd, shared_buffer,
			     sizeof(shared_buffer) - 1);
			sscanf(shared_buffer, "%u %u", &pid, &profile);
			domain = strchr(shared_buffer, '<');
			if (domain)
				domain = strdup(domain);
			if (!domain)
				domain = "<UNKNOWN>";
			put();
			task_list = realloc(task_list, (task_list_len + 1) *
					    sizeof(struct task_entry));
			if (!task_list)
				out_of_memory();
			task_list[task_list_len].pid = pid;
			task_list[task_list_len].ppid = get_ppid(pid);
			task_list[task_list_len].profile = profile;
			task_list[task_list_len].name = name;
			task_list[task_list_len].domain = domain;
			task_list[task_list_len].done = false;
			task_list_len++;
skip:
			free((void *) namelist[i]);
		}
		if (n >= 0)
			free((void *) namelist);
		close(status_fd);
	}
	dump(1, 0);
	dump_unprocessed();
	return 0;
}