static real search_e_diss(int n2m,t_2morse t2m[],char *ai,char *aj)
{
int i;
int ibest=-1;
int nii,njj,nbstii=0,nbstjj=0;
real ediss = 400;
/* Do a best match search for dissociation energies */
for(i=0; (i<n2m); i++) {
/* Check for a perfect match */
if (((gmx_strcasecmp(t2m[i].ai,ai) == 0) && (gmx_strcasecmp(t2m[i].aj,aj) == 0)) ||
((gmx_strcasecmp(t2m[i].aj,ai) == 0) && (gmx_strcasecmp(t2m[i].ai,aj) == 0))) {
ibest = i;
break;
}
else {
/* Otherwise count the number of equal characters in the strings ai and aj
* and the ones from the file
*/
nii = nequal(t2m[i].ai,ai);
njj = nequal(t2m[i].aj,aj);
if (((nii > nbstii) && (njj >= nbstjj)) ||
((nii >= nbstii) && (njj > nbstjj))) {
if ((nii > 0) && (njj > 0)) {
ibest = i;
nbstii = nii;
nbstjj = njj;
}
}
else {
/* Swap ai and aj (at least in counting the number of equal chars) */
nii = nequal(t2m[i].ai,aj);
njj = nequal(t2m[i].aj,ai);
if (((nii > nbstii) && (njj >= nbstjj)) ||
((nii >= nbstii) && (njj > nbstjj))) {
if ((nii > 0) && (njj > 0)) {
ibest = i;
nbstii = nii;
nbstjj = njj;
}
}
}
}
}
/* Return the dissocation energy corresponding to the best match, if we have
* found one. Do some debug output anyway.
*/
if (ibest == -1) {
if (debug)
fprintf(debug,"MORSE: Couldn't find E_diss for bond %s - %s, using default %g\n",ai,aj,ediss);
return ediss;
}
else {
if (debug)
fprintf(debug,"MORSE: Dissoc. E (%10.3f) for bond %4s-%4s taken from bond %4s-%4s\n",
t2m[ibest].e_diss,ai,aj,t2m[ibest].ai,t2m[ibest].aj);
return t2m[ibest].e_diss;
}
}
/**
* Get an enumerated header value from the current SAC file
*
* @param kname
* Name of the header field to get
* @param kvalue
* Value of heade field from the current SAC data file
* Each value represents a specific condition
* @param nerr
* Error Return Flag
* - 0 on Success
* - ERROR_UNDEFINED_HEADER_FIELD_VALUE
* - 1337
* @param kname_s
* Length of \p kname
* @param kvalue_s
* Length of \p kvalye
*
* @date 870902: Original version.
*
*/
void
getihv(char *kname,
char *kvalue,
int *nerr,
int kname_s,
int kvalue_s) {
char ktest[9];
int index, ivalue, ntest;
char *kname_c;
int callFromC = 0;
if(kname_s < 0) {
callFromC = 1;
}
kname_c = fstrdup(kname, kname_s);
kname_s = strlen(kname_c) + 1;
*nerr = 0;
/* - Convert input name to uppercase and
* check versus list of legal names. */
ntest = min( indexb( kname_c,kname_s ), SAC_HEADER_STRING_LENGTH_FILE );
strcpy( ktest, " " );
modcase( TRUE, kname_c, ntest, ktest );
index = nequal( ktest, (char*)kmlhf.kihdr,9, SAC_HEADER_ENUMS );
/* - If legal name, return current value.
* Otherwise, set error condition. */
if( index > 0 ){
ivalue = Ihdr[index];
if( ivalue == cmhdr.iundef ){
fstrncpy( kvalue, kvalue_s-1, "UNDEFINED", 9);
*nerr = ERROR_UNDEFINED_HEADER_FIELD_VALUE;
}
else{
fstrncpy( kvalue, kvalue_s-1, kmlhf.kiv[ivalue - 1],
strlen(kmlhf.kiv[ivalue - 1]) );
}
}
else{
fstrncpy( kvalue, kvalue_s-1, "ILLEGAL", 7);
*nerr = 1337;
}
/* - Create error message and write to terminal. */
if( *nerr != 0 ){
setmsg( "WARNING", *nerr );
apcmsg( kname_c,kname_s );
outmsg();
clrmsg();
}
if(callFromC) { /* C String Termination */
kvalue[ max(0,min(kvalue_s,8))] = 0;
} else { /* Fortran String Non-Termination by Spaces */
if(kvalue_s > 8) {
memset(kvalue + 8, ' ', kvalue_s - 8);
}
}
free(kname_c);
return;
}
/**
* Define cut parameters for a given data file
*
* @param kcut
* Which parameter
* @param ocut
* Cut times
* @param idfl
* Data file list number
* @param nerr
* Error Return Flag
* - 0 on Success
* - ERROR_SAC_LOGIC_ERROR
* - ERROR_UNDEFINED_START_CUT_TIME
* - ERROR_UNDEFINED_STOP_CUT_TIME
* - ERROR_START_TIME_LESS_THAN_BEGIN
* - ERROR_STOP_TIME_GREATER_THAN_END
* - ERROR_START_TIME_GREATER_THAN_END
* - ERROR_STOP_TIME_LESS_THAN_BEGIN
* - ERROR_START_TIME_GREATER_THAN_STOP
* - ERROR_CORRECTED_BY_FILL_WITH_ZEROS
* - ERROR_CORRECTED_BY_USING_START_TIME
* - ERROR_CORRECTED_BY_USING_END_TIME
*
* @date 961211, 970114, 970214, and 970304:
* I made incremental changes to harden cut. It now cuts
* precisely on the values entered. maf
* @date 880128: Fixed bug that occurred when the sampling interval
* was smaller than the machine roundoff factor.
* @date 850415: Changes due to restructuring of DFM common block.
* @date 840228: Original version from DEFMEM.
*
*/
void
defcut(char kcut[2][9],
double ocut[2],
int idfl,
int *nerr) {
int jdx, nptrd;
float pick[2], start, stop;
float *const Pick = &pick[0] - 1;
char *tmp;
*nerr = 0;
/* - Get file name from character list. */
tmp = string_list_get(datafiles, idfl-1);
/* - Save total number of points in file. */
Ntotal[idfl] = *npts;
/* - Compute start value. */
if( strcmp(kcut[0],"Z ") == 0 ){
Pick[1] = 0.;
}
else if ( strcmp(kcut[0],"N ") != 0 ) {
jdx = nequal( (char*)kcut[0], (char*)kmdfm.kpick,9, MPICK );
if( jdx > 0 )
Pick[1] = Fhdr[Ipckhd[jdx]];
else{
*nerr = ERROR_SAC_LOGIC_ERROR;
setmsg( "ERROR", *nerr );
apcmsg( "DEFCUT #2",10 );
return ;
}
} else {
*nerr = ERROR_SAC_LOGIC_ERROR;
setmsg( "ERROR", *nerr );
apcmsg( "DEFCUT #2",10 );
return ;
}
/* - Check to make sure the requested pick field
* in the header is defined.
*/
if( Pick[1] == cmhdr.fundef ){
if( cmdfm.icuter == 1 ){
*nerr = ERROR_UNDEFINED_START_CUT_TIME;
setmsg( "ERROR", *nerr );
apcmsg2(tmp, strlen(tmp)+1);
return ;
}
else{
setmsg( "WARNING", ERROR_UNDEFINED_START_CUT_TIME );
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg( "OUTPUT", ERROR_CORRECTED_BY_USING_BEGIN_TIME );
outmsg();
start = *begin;
Nstart[idfl] = 1;
}
}
else{
start = Pick[1] + ocut[0];
cut_define(*begin, *delta, start, &Nstart[idfl]);
}
/* - Compute stop value. */
if( strcmp(kcut[1],"N ") == 0 ){
nptrd = ocut[1] + RNDOFF**delta;
stop = start + (float)( nptrd - 1 )**delta;
Nstop[idfl] = Nstart[idfl] + nptrd - 1;
Pick[2] = 0.;
}
else{
jdx = nequal( (char*)kcut[1], (char*)kmdfm.kpick,9, MPICK );
if(jdx <= 0) {
*nerr = ERROR_SAC_LOGIC_ERROR;
setmsg( "ERROR", *nerr );
apcmsg( "DEFCUT #3",10 );
return ;
} else {
if(strcmp(kcut[1],"Z ") == 0 ) {
Pick[2] = 0.0;
} else {
Pick[2] = Fhdr[Ipckhd[jdx]];
}
stop = Pick[2] + ocut[1];
cut_define(*begin, *delta, stop, &Nstop[idfl]);
}
}
/* - Make sure stop pick is defined. */
if( Pick[2] == cmhdr.fundef ){
if( cmdfm.icuter == 1 ){
*nerr = ERROR_UNDEFINED_STOP_CUT_TIME;
setmsg( "ERROR", *nerr );
apcmsg2(tmp, strlen(tmp)+1);
return ;
}
else{
setmsg( "WARNING", ERROR_UNDEFINED_STOP_CUT_TIME );
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg( "OUTPUT", ERROR_CORRECTED_BY_USING_END_TIME );
outmsg();
stop = *ennd;
Nstop[idfl] = *npts;
}
}
/* Check the cut time and adjust Nstart, Nstop, Nfillb, Nfille */
cut_define_check(start, stop, *npts, cmdfm.icuter,
&Nstart[idfl], &Nstop[idfl],
&Nfillb[idfl], &Nfille[idfl], nerr);
/* Error checking */
if(*nerr) {
switch(*nerr) {
case ERROR_START_TIME_GREATER_THAN_STOP:
error(*nerr, "%s\n\ttime: %f >= %f\n\tindex: %d >= %d", tmp, start, stop, Nstart[idfl], Nstop[idfl]);
return ;
break;
case ERROR_START_TIME_GREATER_THAN_END:
error(*nerr, "%s\n\ttime: %f > %f\n\tindex: %d > %d", tmp, start, *e, Nstart[idfl], *npts);
return ;
break;
case ERROR_STOP_TIME_LESS_THAN_BEGIN:
error(*nerr, "%s\n\ttime: %f < %f\n\tindex: %d < %d", tmp, stop, *b, Nstop[idfl], 1);
return ;
break;
case ERROR_START_TIME_LESS_THAN_BEGIN:
if( cmdfm.icuter == 2 ){
setmsg( "WARNING", *nerr);
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg( "OUTPUT", ERROR_CORRECTED_BY_USING_BEGIN_TIME );
outmsg();
*nerr = SAC_OK;
} else {
setmsg( "ERROR", *nerr );
apcmsg2(tmp, strlen(tmp)+1);
return ;
}
break;
case ERROR_STOP_TIME_GREATER_THAN_END:
if( cmdfm.icuter == 2 ){
setmsg( "WARNING", *nerr );
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg( "OUTPUT", ERROR_CORRECTED_BY_USING_END_TIME );
outmsg();
*nerr = SAC_OK;
} else {
setmsg( "ERROR", *nerr );
apcmsg2(tmp, strlen(tmp)+1);
return ;
}
break;
case ERROR_CUT_TIMES_BEYOND_DATA_LIMITS:
/* Begin */
setmsg("WARNING", ERROR_START_TIME_LESS_THAN_BEGIN);
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg("OUTPUT", ERROR_CORRECTED_BY_USING_BEGIN_TIME);
outmsg();
/* End */
setmsg("WARNING", ERROR_STOP_TIME_GREATER_THAN_END);
apcmsg2(tmp, strlen(tmp)+1);
outmsg();
setmsg("OUTPUT", ERROR_CORRECTED_BY_USING_END_TIME);
outmsg();
*nerr = SAC_OK;
break;
}
}
/* - Convert these start and stop points to new begin and end times. */
*begin = *begin + (float)( Nstart[idfl] - 1 )**delta;
*npts = Nstop[idfl] - Nstart[idfl] + 1;
*ennd = *begin + (float)( *npts - 1 )**delta;
}
