gmx_bool parse_common_args(int *argc, char *argv[], unsigned long Flags,
int nfile, t_filenm fnm[], int npargs, t_pargs *pa,
int ndesc, const char **desc,
int nbugs, const char **bugs,
output_env_t *oenv)
{
/* This array should match the order of the enum in oenv.h */
const char *xvg_format[] = { NULL, "xmgrace", "xmgr", "none", NULL };
/* This array should match the order of the enum in oenv.h */
const char *time_units[] = {
NULL, "fs", "ps", "ns", "us", "ms", "s",
NULL
};
int nicelevel = 0, debug_level = 0;
char *deffnm = NULL;
real tbegin = 0, tend = 0, tdelta = 0;
gmx_bool bView = FALSE;
t_pargs *all_pa = NULL;
t_pargs nice_pa = {
"-nice", FALSE, etINT, {&nicelevel},
"Set the nicelevel"
};
t_pargs deffnm_pa = {
"-deffnm", FALSE, etSTR, {&deffnm},
"Set the default filename for all file options"
};
t_pargs begin_pa = {
"-b", FALSE, etTIME, {&tbegin},
"First frame (%t) to read from trajectory"
};
t_pargs end_pa = {
"-e", FALSE, etTIME, {&tend},
"Last frame (%t) to read from trajectory"
};
t_pargs dt_pa = {
"-dt", FALSE, etTIME, {&tdelta},
"Only use frame when t MOD dt = first time (%t)"
};
t_pargs view_pa = {
"-w", FALSE, etBOOL, {&bView},
"View output [TT].xvg[tt], [TT].xpm[tt], [TT].eps[tt] and [TT].pdb[tt] files"
};
t_pargs xvg_pa = {
"-xvg", FALSE, etENUM, {xvg_format},
"xvg plot formatting"
};
t_pargs time_pa = {
"-tu", FALSE, etENUM, {time_units},
"Time unit"
};
/* Maximum number of extra arguments */
#define EXTRA_PA 16
t_pargs pca_pa[] = {
{ "-debug", FALSE, etINT, {&debug_level},
"HIDDENWrite file with debug information, 1: short, 2: also x and f" },
};
#define NPCA_PA asize(pca_pa)
gmx_bool bXvgr;
int i, j, k, npall, max_pa;
// Handle the flags argument, which is a bit field
// The FF macro returns whether or not the bit is set
#define FF(arg) ((Flags & arg) == arg)
/* Check for double arguments */
for (i = 1; (i < *argc); i++)
{
if (argv[i] && (strlen(argv[i]) > 1) && (!std::isdigit(argv[i][1])))
{
for (j = i+1; (j < *argc); j++)
{
if ( (argv[i][0] == '-') && (argv[j][0] == '-') &&
(strcmp(argv[i], argv[j]) == 0) )
{
if (FF(PCA_NOEXIT_ON_ARGS))
{
fprintf(stderr, "Double command line argument %s\n",
argv[i]);
}
else
{
gmx_fatal(FARGS, "Double command line argument %s\n",
argv[i]);
}
}
}
}
}
debug_gmx();
/* Check ALL the flags ... */
max_pa = NPCA_PA + EXTRA_PA + npargs+1;
snew(all_pa, max_pa);
for (i = npall = 0; (i < static_cast<int>(NPCA_PA)); i++)
{
npall = add_parg(npall, all_pa, &(pca_pa[i]));
}
if (FF(PCA_BE_NICE))
{
nicelevel = 19;
}
npall = add_parg(npall, all_pa, &nice_pa);
if (FF(PCA_CAN_SET_DEFFNM))
{
npall = add_parg(npall, all_pa, &deffnm_pa);
}
if (FF(PCA_CAN_BEGIN))
{
npall = add_parg(npall, all_pa, &begin_pa);
}
if (FF(PCA_CAN_END))
{
npall = add_parg(npall, all_pa, &end_pa);
}
if (FF(PCA_CAN_DT))
{
npall = add_parg(npall, all_pa, &dt_pa);
}
if (FF(PCA_TIME_UNIT))
{
npall = add_parg(npall, all_pa, &time_pa);
}
if (FF(PCA_CAN_VIEW))
{
npall = add_parg(npall, all_pa, &view_pa);
}
bXvgr = FALSE;
for (i = 0; (i < nfile); i++)
{
bXvgr = bXvgr || (fnm[i].ftp == efXVG);
}
if (bXvgr)
{
npall = add_parg(npall, all_pa, &xvg_pa);
}
/* Now append the program specific arguments */
for (i = 0; (i < npargs); i++)
{
npall = add_parg(npall, all_pa, &(pa[i]));
}
/* set etENUM options to default */
for (i = 0; (i < npall); i++)
{
if (all_pa[i].type == etENUM)
{
all_pa[i].u.c[0] = all_pa[i].u.c[1];
}
}
set_default_time_unit(time_units, FF(PCA_TIME_UNIT));
set_default_xvg_format(xvg_format);
/* Now parse all the command-line options */
get_pargs(argc, argv, npall, all_pa);
/* set program name, command line, and default values for output options */
output_env_init(oenv, gmx::getProgramContext(), (time_unit_t)nenum(time_units), bView,
(xvg_format_t)nenum(xvg_format), 0, debug_level);
/* Parse the file args */
parse_file_args(argc, argv, nfile, fnm, deffnm, !FF(PCA_NOT_READ_NODE));
/* Open the debug file */
if (debug_level > 0)
{
char buf[256];
if (gmx_mpi_initialized())
{
sprintf(buf, "%s%d.debug", output_env_get_short_program_name(*oenv),
gmx_node_rank());
}
else
{
sprintf(buf, "%s.debug", output_env_get_short_program_name(*oenv));
}
init_debug(debug_level, buf);
fprintf(stderr, "Opening debug file %s (src code file %s, line %d)\n",
buf, __FILE__, __LINE__);
}
/* Now copy the results back... */
for (i = 0, k = npall-npargs; (i < npargs); i++, k++)
{
memcpy(&(pa[i]), &(all_pa[k]), (size_t)sizeof(pa[i]));
}
bool bExit = false;
try
{
const gmx::CommandLineHelpContext *context =
gmx::GlobalCommandLineHelpContext::get();
bExit = (context != NULL);
if (context != NULL && !(FF(PCA_QUIET)))
{
gmx::Options options(NULL, NULL);
options.setDescription(gmx::constArrayRefFromArray(desc, ndesc));
for (i = 0; i < nfile; i++)
{
gmx::filenmToOptions(&options, &fnm[i]);
}
for (i = 0; i < npall; i++)
{
gmx::pargsToOptions(&options, &all_pa[i]);
}
gmx::CommandLineHelpWriter(options)
.setShowDescriptions(true)
.setTimeUnitString(output_env_get_time_unit(*oenv))
.setKnownIssues(gmx::constArrayRefFromArray(bugs, nbugs))
.writeHelp(*context);
}
}
GMX_CATCH_ALL_AND_EXIT_WITH_FATAL_ERROR;
/* Set the nice level */
#if defined(HAVE_UNISTD_H) && !defined(__MINGW32__)
#ifndef GMX_NO_NICE
/* The some system, e.g. the catamount kernel on cray xt3 do not have nice(2). */
if (nicelevel != 0 && !bExit)
{
static gmx_bool nice_set = FALSE; /* only set it once */
static tMPI_Thread_mutex_t init_mutex = TMPI_THREAD_MUTEX_INITIALIZER;
tMPI_Thread_mutex_lock(&init_mutex);
if (!nice_set)
{
if (nice(nicelevel) == -1)
{
/* Do nothing, but use the return value to avoid warnings. */
}
nice_set = TRUE;
}
tMPI_Thread_mutex_unlock(&init_mutex);
}
#endif
#endif
/* convert time options, must be done after printing! */
for (i = 0; i < npall; i++)
{
if (all_pa[i].type == etTIME && all_pa[i].bSet)
{
*all_pa[i].u.r *= output_env_get_time_invfactor(*oenv);
}
}
/* Extract Time info from arguments */
if (FF(PCA_CAN_BEGIN) && opt2parg_bSet("-b", npall, all_pa))
{
setTimeValue(TBEGIN, opt2parg_real("-b", npall, all_pa));
}
if (FF(PCA_CAN_END) && opt2parg_bSet("-e", npall, all_pa))
{
setTimeValue(TEND, opt2parg_real("-e", npall, all_pa));
}
if (FF(PCA_CAN_DT) && opt2parg_bSet("-dt", npall, all_pa))
{
setTimeValue(TDELTA, opt2parg_real("-dt", npall, all_pa));
}
/* clear memory */
sfree(all_pa);
if (!FF(PCA_NOEXIT_ON_ARGS))
{
if (*argc > 1)
{
gmx_cmd(argv[1]);
}
}
return !bExit;
#undef FF
}
void parse_common_args(int *argc,char *argv[],unsigned long Flags,
int nfile,t_filenm fnm[],int npargs,t_pargs *pa,
int ndesc,char **desc,int nbugs,char **bugs)
{
static bool bHelp=FALSE,bHidden=FALSE,bQuiet=FALSE;
static char *manstr[] = { NULL, "no", "html", "tex", "nroff", "ascii", "completion", NULL };
static char *not_nicestr[] = { NULL, "0", "4", "10", "19", NULL };
static char *nicestr[] = { NULL, "19", "10", "4", "0", NULL };
static char *not_npristr[] = { NULL, "0", "128", "100", "200", "250", NULL };
static char *npristr[] = { NULL, "128", "250", "200", "100", "0", NULL };
static int nicelevel=0,mantp=0,npri=0;
static bool bGUI=FALSE,bDebug=FALSE;
static char *deffnm=NULL;
FILE *fp;
bool bPrint,bExit;
int i,j,k,npall;
char *ptr,*newdesc;
char *envstr;
t_pargs *all_pa=NULL;
t_pargs motif_pa = { "-X", FALSE, etBOOL, {&bGUI},
"Use dialog box GUI to edit command line options" };
t_pargs npri_paX = { "-npri", FALSE, etENUM, {not_npristr},
"Set non blocking priority" };
t_pargs npri_pa = { "-npri", FALSE, etINT, {&npri},
"HIDDEN Set non blocking priority (try 128)" };
t_pargs nice_paX = { "-nice", FALSE, etENUM, {not_nicestr},
"Set the nicelevel" };
t_pargs nice_pa = { "-nice", FALSE, etINT, {&nicelevel},
"Set the nicelevel" };
t_pargs deffnm_pa = { "-deffnm", FALSE, etSTR, {&deffnm},
"Set the default filename for all file options" };
t_pargs begin_pa = { "-b", FALSE, etTIME, {&tbegin},
"First frame (%t) to read from trajectory" };
t_pargs end_pa = { "-e", FALSE, etTIME, {&tend},
"Last frame (%t) to read from trajectory" };
t_pargs dt_pa = { "-dt", FALSE, etTIME, {&tdelta},
"Only use frame when t MOD dt = first time (%t)" };
t_pargs view_pa = { "-w", FALSE, etBOOL, {&bView},
"View output xvg, xpm, eps and pdb files" };
t_pargs time_pa = { "-tu", FALSE, etENUM, {timestr},
"Time unit" };
t_pargs pca_pa[] = {
{ "-h", FALSE, etBOOL, {&bHelp},
"Print help info and quit" },
{ "-hidden", FALSE, etBOOL, {&bHidden},
"HIDDENPrint hidden options" },
{ "-quiet",FALSE, etBOOL, {&bQuiet},
"HIDDENDo not print help info" },
{ "-man", FALSE, etENUM, {manstr},
"HIDDENWrite manual and quit" },
{ "-debug",FALSE, etBOOL, {&bDebug},
"HIDDENWrite file with debug information" },
};
#define NPCA_PA asize(pca_pa)
debug_gmx();
if (debug) {
fprintf(debug,"PID=%d, argc = %d\n",gmx_node_id(),*argc);
for(i=0; (i<*argc); i++)
fprintf(debug,"PID=%d, argv[%d] = %s\n",gmx_node_id(),i,argv[i]);
}
/* Check for double arguments */
for (i=1; (i<*argc); i++) {
if (argv[i] && (strlen(argv[i]) > 1) && (!isdigit(argv[i][1]))) {
for (j=i+1; (j<*argc); j++) {
if ( (argv[i][0]=='-') && (argv[j][0]=='-') &&
(strcmp(argv[i],argv[j])==0) ) {
if (FF(PCA_NOEXIT_ON_ARGS))
fprintf(stderr,"Double command line argument %s\n",argv[i]);
else
fatal_error(0,"Double command line argument %s\n",argv[i]);
}
}
}
}
debug_gmx();
/* Handle the flags argument, which is a bit field
* The FF macro returns whether or not the bit is set
*/
uFlags = Flags;
bPrint = !FF(PCA_SILENT);
/* Check whether we should have GUI or not */
#ifdef HAVE_MOTIF
bGUI = (getenv("GMXMOTIF") != NULL);
for(i=1; (i<*argc); i++) {
if (strcmp(argv[i],"-X") == 0)
bGUI = TRUE;
else if (strcmp(argv[i],"-noX") == 0)
bGUI = FALSE;
}
if (bGUI)
bQuiet = TRUE;
#else
bGUI = FALSE;
#endif
set_program_name(argv[0]);
/* Check ALL the flags ... */
snew(all_pa,NPCA_PA+npargs);
for(i=npall=0; (i<NPCA_PA); i++)
npall = add_parg(npall,&(all_pa),&(pca_pa[i]));
/* Motif options */
npall = add_parg(npall,&(all_pa),&motif_pa);
#if (defined __sgi && !defined SPEC_CPU)
envstr = getenv("GMXNPRIALL");
if (envstr)
npri=atoi(envstr);
if (FF(PCA_BE_NICE)) {
envstr = getenv("GMXNPRI");
if (envstr)
npri=atoi(envstr);
}
if (bGUI) {
if (npri)
npri_paX.u.c = npristr;
npall = add_parg(npall,&(all_pa),&npri_paX);
}
else
npall = add_parg(npall,&(all_pa),&npri_pa);
#endif
if (bGUI) {
/* Automatic nice or scheduling options */
if (FF(PCA_BE_NICE))
nice_paX.u.c = nicestr;
npall = add_parg(npall,&(all_pa),&nice_paX);
}
else {
if (FF(PCA_BE_NICE))
nicelevel=19;
npall = add_parg(npall,&(all_pa),&nice_pa);
}
if (FF(PCA_CAN_SET_DEFFNM))
npall = add_parg(npall,&(all_pa),&deffnm_pa);
if (FF(PCA_CAN_BEGIN))
npall = add_parg(npall,&(all_pa),&begin_pa);
if (FF(PCA_CAN_END))
npall = add_parg(npall,&(all_pa),&end_pa);
if (FF(PCA_CAN_DT))
npall = add_parg(npall,&(all_pa),&dt_pa);
#ifndef SPEC_CPU
if (FF(PCA_TIME_UNIT)) {
envstr = getenv("GMXTIMEUNIT");
if ( envstr == NULL )
envstr="ps";
set_default_time_unit(envstr);
npall = add_parg(npall,&(all_pa),&time_pa);
} else
#endif
set_default_time_unit("ps");
if (FF(PCA_CAN_VIEW))
npall = add_parg(npall,&(all_pa),&view_pa);
/* Now append the program specific arguments */
for(i=0; (i<npargs); i++)
npall = add_parg(npall,&(all_pa),&(pa[i]));
/* set etENUM options to default */
for(i=0; (i<npall); i++)
if (all_pa[i].type==etENUM)
all_pa[i].u.c[0]=all_pa[i].u.c[1];
/* Now parse all the command-line options */
get_pargs(argc,argv,npall,all_pa,FF(PCA_KEEP_ARGS));
if (FF(PCA_CAN_SET_DEFFNM) && (deffnm!=NULL))
set_default_file_name(deffnm);
/* Parse the file args */
parse_file_args(argc,argv,nfile,fnm,FF(PCA_KEEP_ARGS));
/* Open the debug file */
if (bDebug) {
char buf[256];
if (gmx_node_num() > 1)
sprintf(buf,"%s%d.log",ShortProgram(),gmx_node_id());
else
sprintf(buf,"%s.log",ShortProgram());
init_debug(buf);
fprintf(debug,"%s (this file) opened in file %s, line %d\n",
buf,__FILE__,__LINE__);
}
/* Now we have parsed the command line arguments. If the user wants it
* we can now plop up a GUI dialog box to edit options.
*/
if (bGUI) {
#ifdef HAVE_MOTIF
gmx_gui(argc,argv,nfile,fnm,npall,all_pa,ndesc,desc,nbugs,bugs);
#else
fatal_error(0,"GROMACS compiled without MOTIF support - can't use X interface");
#endif
}
/* Now copy the results back... */
for(i=0,k=npall-npargs; (i<npargs); i++,k++)
memcpy(&(pa[i]),&(all_pa[k]),(size_t)sizeof(pa[i]));
for(i=0; (i<npall); i++)
all_pa[i].desc = mk_desc(&(all_pa[i]), time_unit() );
bExit = bHelp || (strcmp(manstr[0],"no") != 0);
#if (defined __sgi && USE_SGI_FPE)
doexceptions();
#endif
/* Set the nice level */
#ifdef __sgi
if (bGUI)
if (npri)
sscanf(npristr[0],"%d",&npri);
else
sscanf(not_npristr[0],"%d",&npri);
if (npri != 0 && !bExit) {
(void) schedctl(MPTS_RTPRI,0,npri);
}
else
#endif
#ifdef HAVE_UNISTD_H
if (bGUI) {
if (FF(PCA_BE_NICE))
sscanf(nicestr[0],"%d",&nicelevel);
else
sscanf(not_nicestr[0],"%d",&nicelevel);
}
if (nicelevel != 0 && !bExit)
nice(nicelevel);
#endif
if (!(FF(PCA_QUIET) || bQuiet )) {
if (bHelp)
write_man(stderr,"help",program,ndesc,desc,nfile,fnm,npall,all_pa,
nbugs,bugs,bHidden);
else if (bPrint) {
pr_fns(stderr,nfile,fnm);
print_pargs(stderr,npall,all_pa);
}
}
if (strcmp(manstr[0],"no") != 0) {
if(!strcmp(manstr[0],"completion")) {
/* one file each for csh, bash and zsh if we do completions */
fp=man_file(program,"completion-zsh");
write_man(fp,"completion-zsh",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
fclose(fp);
fp=man_file(program,"completion-bash");
write_man(fp,"completion-bash",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
fclose(fp);
fp=man_file(program,"completion-csh");
write_man(fp,"completion-csh",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
fclose(fp);
} else {
fp=man_file(program,manstr[0]);
write_man(fp,manstr[0],program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
fclose(fp);
}
}
/* convert time options, must be done after printing! */
init_time_factor();
for(i=0; i<npall; i++) {
if ((all_pa[i].type == etTIME) && (*all_pa[i].u.r >= 0)) {
*all_pa[i].u.r /= timefactor;
}
}
/* clear memory */
for(i=0; i<npall; i++)
sfree(all_pa[i].desc);
sfree(all_pa);
if (!FF(PCA_NOEXIT_ON_ARGS)) {
if (*argc > 1) {
for(i=1; (i<*argc); i++)
fprintf(stderr,"Unknown argument: %s\n",argv[i]);
fatal_error(0,"Program %s halted",Program());
}
}
if (bExit) {
#ifdef USE_MPI
if (gmx_parallel)
gmx_abort(gmx_node_id(),gmx_node_num(),0);
#endif
exit(0);
}
}
void parse_common_args(int *argc,char *argv[],unsigned long Flags,
int nfile,t_filenm fnm[],int npargs,t_pargs *pa,
int ndesc,const char **desc,
int nbugs,const char **bugs,
output_env_t *oenv)
{
gmx_bool bHelp=FALSE,bHidden=FALSE,bQuiet=FALSE,bVersion=FALSE;
const char *manstr[] = { NULL, "no", "html", "tex", "nroff", "ascii",
"completion", "py", "xml", "wiki", NULL };
/* This array should match the order of the enum in oenv.h */
const char *xvg_format[] = { NULL, "xmgrace", "xmgr", "none", NULL };
/* This array should match the order of the enum in oenv.h */
const char *time_units[] = { NULL, "fs", "ps", "ns", "us", "ms", "s",
NULL };
int nicelevel=0,mantp=0,npri=0,debug_level=0,verbose_level=0;
char *deffnm=NULL;
real tbegin=0,tend=0,tdelta=0;
gmx_bool bView=FALSE;
t_pargs *all_pa=NULL;
t_pargs npri_pa = { "-npri", FALSE, etINT, {&npri},
"HIDDEN Set non blocking priority (try 128)" };
t_pargs nice_pa = { "-nice", FALSE, etINT, {&nicelevel},
"Set the nicelevel" };
t_pargs deffnm_pa = { "-deffnm", FALSE, etSTR, {&deffnm},
"Set the default filename for all file options" };
t_pargs begin_pa = { "-b", FALSE, etTIME, {&tbegin},
"First frame (%t) to read from trajectory" };
t_pargs end_pa = { "-e", FALSE, etTIME, {&tend},
"Last frame (%t) to read from trajectory" };
t_pargs dt_pa = { "-dt", FALSE, etTIME, {&tdelta},
"Only use frame when t MOD dt = first time (%t)" };
t_pargs view_pa = { "-w", FALSE, etBOOL, {&bView},
"View output xvg, xpm, eps and pdb files" };
t_pargs xvg_pa = { "-xvg", FALSE, etENUM, {xvg_format},
"xvg plot formatting" };
t_pargs time_pa = { "-tu", FALSE, etENUM, {time_units},
"Time unit" };
/* Maximum number of extra arguments */
#define EXTRA_PA 16
t_pargs pca_pa[] = {
{ "-h", FALSE, etBOOL, {&bHelp},
"Print help info and quit" },
{ "-version", FALSE, etBOOL, {&bVersion},
"Print version info and quit" },
{ "-verb", FALSE, etINT, {&verbose_level},
"HIDDENLevel of verbosity for this program" },
{ "-hidden", FALSE, etBOOL, {&bHidden},
"HIDDENPrint hidden options" },
{ "-quiet",FALSE, etBOOL, {&bQuiet},
"HIDDENDo not print help info" },
{ "-man", FALSE, etENUM, {manstr},
"HIDDENWrite manual and quit" },
{ "-debug",FALSE, etINT, {&debug_level},
"HIDDENWrite file with debug information, 1: short, 2: also x and f" },
};
#define NPCA_PA asize(pca_pa)
FILE *fp;
gmx_bool bPrint,bExit,bXvgr;
int i,j,k,npall,max_pa,cmdlength;
char *ptr,*newdesc;
const char *envstr;
#define FF(arg) ((Flags & arg)==arg)
snew(*oenv, 1);
cmdlength = strlen(argv[0]);
/* Check for double arguments */
for (i=1; (i<*argc); i++)
{
cmdlength += strlen(argv[i]);
if (argv[i] && (strlen(argv[i]) > 1) && (!isdigit(argv[i][1])))
{
for (j=i+1; (j<*argc); j++)
{
if ( (argv[i][0]=='-') && (argv[j][0]=='-') &&
(strcmp(argv[i],argv[j])==0) )
{
if (FF(PCA_NOEXIT_ON_ARGS))
fprintf(stderr,"Double command line argument %s\n",
argv[i]);
else
gmx_fatal(FARGS,"Double command line argument %s\n",
argv[i]);
}
}
}
}
debug_gmx();
set_program_name(argv[0]);
set_command_line(*argc, argv);
/* Handle the flags argument, which is a bit field
* The FF macro returns whether or not the bit is set
*/
bPrint = !FF(PCA_SILENT);
/* Check ALL the flags ... */
max_pa = NPCA_PA + EXTRA_PA + npargs+1;
snew(all_pa,max_pa);
for(i=npall=0; (i<NPCA_PA); i++)
npall = add_parg(npall,all_pa,&(pca_pa[i]));
#ifdef __sgi
envstr = getenv("GMXNPRIALL");
if (envstr)
npri=strtol(envstr,NULL,10);
if (FF(PCA_BE_NICE)) {
envstr = getenv("GMXNPRI");
if (envstr)
npri=strtol(envstr,NULL,10);
}
npall = add_parg(npall,all_pa,&npri_pa);
#endif
if (FF(PCA_BE_NICE))
nicelevel=19;
npall = add_parg(npall,all_pa,&nice_pa);
if (FF(PCA_CAN_SET_DEFFNM))
npall = add_parg(npall,all_pa,&deffnm_pa);
if (FF(PCA_CAN_BEGIN))
npall = add_parg(npall,all_pa,&begin_pa);
if (FF(PCA_CAN_END))
npall = add_parg(npall,all_pa,&end_pa);
if (FF(PCA_CAN_DT))
{
npall = add_parg(npall,all_pa,&dt_pa);
}
if (FF(PCA_TIME_UNIT)) {
npall = add_parg(npall,all_pa,&time_pa);
}
if (FF(PCA_CAN_VIEW))
npall = add_parg(npall,all_pa,&view_pa);
bXvgr = FALSE;
for(i=0; (i<nfile); i++)
{
bXvgr = bXvgr || (fnm[i].ftp == efXVG);
}
if (bXvgr)
{
npall = add_parg(npall,all_pa,&xvg_pa);
}
/* Now append the program specific arguments */
for(i=0; (i<npargs); i++)
npall = add_parg(npall,all_pa,&(pa[i]));
/* set etENUM options to default */
for(i=0; (i<npall); i++)
{
if (all_pa[i].type==etENUM)
{
all_pa[i].u.c[0]=all_pa[i].u.c[1];
}
}
set_default_time_unit(time_units,FF(PCA_TIME_UNIT));
set_default_xvg_format(xvg_format);
/* Now parse all the command-line options */
get_pargs(argc,argv,npall,all_pa,FF(PCA_KEEP_ARGS));
/* set program name, command line, and default values for output options */
output_env_init(*oenv, *argc, argv, (time_unit_t)nenum(time_units), bView,
(xvg_format_t)nenum(xvg_format), verbose_level, debug_level);
if (bVersion) {
printf("Program: %s\n",output_env_get_program_name(*oenv));
gmx_print_version_info(stdout);
exit(0);
}
if (FF(PCA_CAN_SET_DEFFNM) && (deffnm!=NULL))
set_default_file_name(deffnm);
/* Parse the file args */
parse_file_args(argc,argv,nfile,fnm,FF(PCA_KEEP_ARGS),!FF(PCA_NOT_READ_NODE));
/* Open the debug file */
if (debug_level > 0) {
char buf[256];
if (gmx_mpi_initialized())
sprintf(buf,"%s%d.debug",output_env_get_short_program_name(*oenv),
gmx_node_rank());
else
sprintf(buf,"%s.debug",output_env_get_short_program_name(*oenv));
init_debug(debug_level,buf);
fprintf(stderr,"Opening debug file %s (src code file %s, line %d)\n",
buf,__FILE__,__LINE__);
}
/* Now copy the results back... */
for(i=0,k=npall-npargs; (i<npargs); i++,k++)
memcpy(&(pa[i]),&(all_pa[k]),(size_t)sizeof(pa[i]));
for(i=0; (i<npall); i++)
all_pa[i].desc = mk_desc(&(all_pa[i]), output_env_get_time_unit(*oenv));
bExit = bHelp || (strcmp(manstr[0],"no") != 0);
#if (defined __sgi && USE_SGI_FPE)
doexceptions();
#endif
/* Set the nice level */
#ifdef __sgi
if (npri != 0 && !bExit) {
schedctl(MPTS_RTPRI,0,npri);
}
#endif
#ifdef HAVE_UNISTD_H
#ifndef GMX_NO_NICE
/* The some system, e.g. the catamount kernel on cray xt3 do not have nice(2). */
if (nicelevel != 0 && !bExit)
{
#ifdef GMX_THREADS
static gmx_bool nice_set=FALSE; /* only set it once */
tMPI_Thread_mutex_lock(&init_mutex);
if (!nice_set)
{
#endif
i=nice(nicelevel); /* assign ret value to avoid warnings */
#ifdef GMX_THREADS
nice_set=TRUE;
}
tMPI_Thread_mutex_unlock(&init_mutex);
#endif
}
#endif
#endif
/* Update oenv for parsed command line options settings. */
(*oenv)->xvg_format = (xvg_format_t)nenum(xvg_format);
(*oenv)->time_unit = (time_unit_t)nenum(time_units);
if (!(FF(PCA_QUIET) || bQuiet )) {
if (bHelp)
write_man(stderr,"help",output_env_get_program_name(*oenv),
ndesc,desc,nfile, fnm,npall,all_pa, nbugs,bugs,bHidden);
else if (bPrint) {
pr_fns(stderr,nfile,fnm);
print_pargs(stderr,npall,all_pa,FALSE);
}
}
if (strcmp(manstr[0],"no") != 0) {
if(!strcmp(manstr[0],"completion")) {
/* one file each for csh, bash and zsh if we do completions */
fp=man_file(*oenv,"completion-zsh");
write_man(fp,"completion-zsh",output_env_get_program_name(*oenv),
ndesc,desc,nfile, fnm, npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
fp=man_file(*oenv,"completion-bash");
write_man(fp,"completion-bash",output_env_get_program_name(*oenv),
ndesc,desc,nfile, fnm, npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
fp=man_file(*oenv,"completion-csh");
write_man(fp,"completion-csh",output_env_get_program_name(*oenv),
ndesc,desc,nfile, fnm, npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
} else {
fp=man_file(*oenv,manstr[0]);
write_man(fp,manstr[0],output_env_get_program_name(*oenv),
ndesc,desc,nfile,fnm, npall, all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
}
}
/* convert time options, must be done after printing! */
for(i=0; i<npall; i++) {
if ((all_pa[i].type == etTIME) && (*all_pa[i].u.r >= 0)) {
*all_pa[i].u.r *= output_env_get_time_invfactor(*oenv);
}
}
/* Extract Time info from arguments */
if (FF(PCA_CAN_BEGIN) && opt2parg_bSet("-b",npall,all_pa))
setTimeValue(TBEGIN,opt2parg_real("-b",npall,all_pa));
if (FF(PCA_CAN_END) && opt2parg_bSet("-e",npall,all_pa))
setTimeValue(TEND,opt2parg_real("-e",npall,all_pa));
if (FF(PCA_CAN_DT) && opt2parg_bSet("-dt",npall,all_pa))
setTimeValue(TDELTA,opt2parg_real("-dt",npall,all_pa));
/* clear memory */
for (i = 0; i < npall; ++i)
sfree((void *)all_pa[i].desc);
sfree(all_pa);
if (!FF(PCA_NOEXIT_ON_ARGS)) {
if (*argc > 1) {
gmx_cmd(argv[1]);
}
}
if (bExit) {
if (gmx_parallel_env_initialized())
/*gmx_abort(gmx_node_rank(),gmx_node_num(),0);*/
gmx_finalize();
exit(0);
}
#undef FF
}
void parse_common_args(int *argc,char *argv[],unsigned long Flags,
int nfile,t_filenm fnm[],int npargs,t_pargs *pa,
int ndesc,char **desc,int nbugs,char **bugs)
{
static bool bHelp=FALSE,bHidden=FALSE,bQuiet=FALSE;
static char *manstr[] = { NULL, "no", "html", "tex", "nroff", "ascii", "completion", "py", "xml", "wiki", NULL };
static int nicelevel=0,mantp=0,npri=0,debug_level=0;
static char *deffnm=NULL;
static real tbegin=0,tend=0,tdelta=0;
t_pargs *all_pa=NULL;
t_pargs npri_pa = { "-npri", FALSE, etINT, {&npri},
"HIDDEN Set non blocking priority (try 128)" };
t_pargs nice_pa = { "-nice", FALSE, etINT, {&nicelevel},
"Set the nicelevel" };
t_pargs deffnm_pa = { "-deffnm", FALSE, etSTR, {&deffnm},
"Set the default filename for all file options" };
t_pargs begin_pa = { "-b", FALSE, etTIME, {&tbegin},
"First frame (%t) to read from trajectory" };
t_pargs end_pa = { "-e", FALSE, etTIME, {&tend},
"Last frame (%t) to read from trajectory" };
t_pargs dt_pa = { "-dt", FALSE, etTIME, {&tdelta},
"Only use frame when t MOD dt = first time (%t)" };
t_pargs view_pa = { "-w", FALSE, etBOOL, {&bView},
"View output xvg, xpm, eps and pdb files" };
t_pargs code_pa = { "-xvgr", FALSE, etBOOL, {&bXvgrCodes},
"Add specific codes (legends etc.) in the output xvg files for the xmgrace program" };
t_pargs time_pa = { "-tu", FALSE, etENUM, {timestr},
"Time unit" };
/* Maximum number of extra arguments */
#define EXTRA_PA 16
t_pargs pca_pa[] = {
{ "-h", FALSE, etBOOL, {&bHelp},
"Print help info and quit" },
{ "-hidden", FALSE, etBOOL, {&bHidden},
"HIDDENPrint hidden options" },
{ "-quiet",FALSE, etBOOL, {&bQuiet},
"HIDDENDo not print help info" },
{ "-man", FALSE, etENUM, {manstr},
"HIDDENWrite manual and quit" },
{ "-debug",FALSE, etINT, {&debug_level},
"HIDDENWrite file with debug information, 1: short, 2: also x and f" },
};
#define NPCA_PA asize(pca_pa)
FILE *fp;
bool bPrint,bExit,bXvgr;
int i,j,k,npall,max_pa,cmdlength;
char *ptr,*newdesc;
char *envstr;
#define FF(arg) ((Flags & arg)==arg)
cmdlength = strlen(argv[0]);
/* Check for double arguments */
for (i=1; (i<*argc); i++) {
cmdlength += strlen(argv[i]);
if (argv[i] && (strlen(argv[i]) > 1) && (!isdigit(argv[i][1]))) {
for (j=i+1; (j<*argc); j++) {
if ( (argv[i][0]=='-') && (argv[j][0]=='-') &&
(strcmp(argv[i],argv[j])==0) ) {
if (FF(PCA_NOEXIT_ON_ARGS))
fprintf(stderr,"Double command line argument %s\n",argv[i]);
else
gmx_fatal(FARGS,"Double command line argument %s\n",argv[i]);
}
}
}
}
debug_gmx();
/* Fill the cmdline string */
snew(cmdline,cmdlength+*argc+1);
for (i=0; (i<*argc); i++) {
strcat(cmdline,argv[i]);
strcat(cmdline," ");
}
/* Handle the flags argument, which is a bit field
* The FF macro returns whether or not the bit is set
*/
bPrint = !FF(PCA_SILENT);
set_program_name(argv[0]);
/* Check ALL the flags ... */
max_pa = NPCA_PA + EXTRA_PA + npargs;
snew(all_pa,max_pa);
for(i=npall=0; (i<NPCA_PA); i++)
npall = add_parg(npall,all_pa,&(pca_pa[i]));
#ifdef __sgi
envstr = getenv("GMXNPRIALL");
if (envstr)
npri=atoi(envstr);
if (FF(PCA_BE_NICE)) {
envstr = getenv("GMXNPRI");
if (envstr)
npri=atoi(envstr);
}
npall = add_parg(npall,all_pa,&npri_pa);
#endif
if (FF(PCA_BE_NICE))
nicelevel=19;
npall = add_parg(npall,all_pa,&nice_pa);
if (FF(PCA_CAN_SET_DEFFNM))
npall = add_parg(npall,all_pa,&deffnm_pa);
if (FF(PCA_CAN_BEGIN))
npall = add_parg(npall,all_pa,&begin_pa);
if (FF(PCA_CAN_END))
npall = add_parg(npall,all_pa,&end_pa);
if (FF(PCA_CAN_DT))
npall = add_parg(npall,all_pa,&dt_pa);
if (FF(PCA_TIME_UNIT)) {
envstr = getenv("GMXTIMEUNIT");
if ( envstr == NULL )
envstr="ps";
set_default_time_unit(envstr);
npall = add_parg(npall,all_pa,&time_pa);
} else
set_default_time_unit("ps");
if (FF(PCA_CAN_VIEW))
npall = add_parg(npall,all_pa,&view_pa);
bXvgr = FALSE;
for(i=0; (i<nfile); i++)
bXvgr = bXvgr || (fnm[i].ftp == efXVG);
if (bXvgr)
npall = add_parg(npall,all_pa,&code_pa);
/* Now append the program specific arguments */
for(i=0; (i<npargs); i++)
npall = add_parg(npall,all_pa,&(pa[i]));
/* set etENUM options to default */
for(i=0; (i<npall); i++)
if (all_pa[i].type==etENUM)
all_pa[i].u.c[0]=all_pa[i].u.c[1];
/* Now parse all the command-line options */
get_pargs(argc,argv,npall,all_pa,FF(PCA_KEEP_ARGS));
if (FF(PCA_CAN_SET_DEFFNM) && (deffnm!=NULL))
set_default_file_name(deffnm);
/* Parse the file args */
parse_file_args(argc,argv,nfile,fnm,FF(PCA_KEEP_ARGS));
/* Open the debug file */
if (debug_level > 0) {
char buf[256];
if (gmx_mpi_initialized())
sprintf(buf,"%s%d.log",ShortProgram(),gmx_node_rank());
else
sprintf(buf,"%s.log",ShortProgram());
init_debug(debug_level,buf);
fprintf(stderr,"Opening debug file %s (src code file %s, line %d)\n",
buf,__FILE__,__LINE__);
}
/* Now copy the results back... */
for(i=0,k=npall-npargs; (i<npargs); i++,k++)
memcpy(&(pa[i]),&(all_pa[k]),(size_t)sizeof(pa[i]));
for(i=0; (i<npall); i++)
all_pa[i].desc = mk_desc(&(all_pa[i]), time_unit() );
bExit = bHelp || (strcmp(manstr[0],"no") != 0);
#if (defined __sgi && USE_SGI_FPE)
doexceptions();
#endif
/* Set the nice level */
#ifdef __sgi
if (npri != 0 && !bExit) {
schedctl(MPTS_RTPRI,0,npri);
}
#endif
#ifdef HAVE_UNISTD_H
#ifndef GMX_NO_NICE
/* The some system, e.g. the catamount kernel on cray xt3 do not have nice(2). */
if (nicelevel != 0 && !bExit)
i=nice(nicelevel); /* assign ret value to avoid warnings */
#endif
#endif
if (!(FF(PCA_QUIET) || bQuiet )) {
if (bHelp)
write_man(stderr,"help",program,ndesc,desc,nfile,fnm,npall,all_pa,
nbugs,bugs,bHidden);
else if (bPrint) {
pr_fns(stderr,nfile,fnm);
print_pargs(stderr,npall,all_pa,FALSE);
}
}
if (strcmp(manstr[0],"no") != 0) {
if(!strcmp(manstr[0],"completion")) {
/* one file each for csh, bash and zsh if we do completions */
fp=man_file(program,"completion-zsh");
write_man(fp,"completion-zsh",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
fp=man_file(program,"completion-bash");
write_man(fp,"completion-bash",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
fp=man_file(program,"completion-csh");
write_man(fp,"completion-csh",program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
} else {
fp=man_file(program,manstr[0]);
write_man(fp,manstr[0],program,ndesc,desc,nfile,fnm,npall,all_pa,nbugs,bugs,bHidden);
gmx_fio_fclose(fp);
}
}
/* convert time options, must be done after printing! */
init_time_factor();
for(i=0; i<npall; i++) {
if ((all_pa[i].type == etTIME) && (*all_pa[i].u.r >= 0)) {
*all_pa[i].u.r *= timeinvfac;
}
}
/* Extract Time info from arguments */
if (FF(PCA_CAN_BEGIN) && opt2parg_bSet("-b",npall,all_pa))
setTimeValue(TBEGIN,opt2parg_real("-b",npall,all_pa));
if (FF(PCA_CAN_END) && opt2parg_bSet("-e",npall,all_pa))
setTimeValue(TEND,opt2parg_real("-e",npall,all_pa));
if (FF(PCA_CAN_DT) && opt2parg_bSet("-dt",npall,all_pa))
setTimeValue(TDELTA,opt2parg_real("-dt",npall,all_pa));
/* clear memory */
sfree(all_pa);
if (!FF(PCA_NOEXIT_ON_ARGS)) {
if (*argc > 1) {
gmx_cmd(argv[1]);
}
}
if (bExit) {
if (gmx_parallel_env)
gmx_abort(gmx_node_rank(),gmx_node_num(),0);
else
exit(0);
}
#undef FF
}
/*!
* \param[in,out] d Trajectory analysis data structure.
* \returns 0 on success, a non-zero error code on error.
*
* This function should be called first in the analysis program, much in
* the same way as parse_common_args() in traditional Gromacs analysis
* programs. It adds some command-line arguments of its own, and uses
* parse_common_args() to parse the command-line arguments.
* It also loads topology information if required or if a topology is
* provided on the command line.
* Selection handling is also initialized if it is enabled and
* the user has selected it on the command line.
*
* The rest of the parameters are passed on to the Gromacs routine
* parse_common_args(), and the use of this function should be identical
* to parse_common_args(), with the exception that for \p pca_flags,
* \p PCA_CAN_TIME and \p PCA_BE_NICE flags are automatically added.
* \param argc
* \param argv
* \param pca_flags
* \param nfile
* \param fnm
* \param npargs
* \param pa
* \param ndesc
* \param desc
* \param nbugs
* \param bugs
*/
int
parse_trjana_args(gmx_ana_traj_t *d,
int *argc, char *argv[], unsigned long pca_flags,
int nfile, t_filenm fnm[], int npargs, t_pargs *pa,
int ndesc, const char **desc,
int nbugs, const char **bugs)
{
t_filenm *all_fnm = NULL;
int max_fnm, nfall;
int *fnm_map;
t_pargs *all_pa = NULL;
int max_pa, npall;
size_t i;
int k;
int rc;
t_filenm def_fnm[] = {
{efTRX, NULL, NULL, ffREAD},
{efTPS, NULL, NULL, ffREAD},
{efDAT, "-sf", "selection", ffOPTRD},
{efNDX, NULL, NULL, ffOPTRD},
};
bool bPBC = TRUE;
t_pargs pbc_pa[] = {
{"-pbc", FALSE, etBOOL, {&bPBC},
"Use periodic boundary conditions for distance calculation"},
};
bool bRmPBC = TRUE;
t_pargs rmpbc_pa[] = {
{"-rmpbc", FALSE, etBOOL, {&bRmPBC},
"Make molecules whole for each frame"},
};
char *selection = NULL;
const char **rpost = NULL;
bool bSelDump = FALSE;
t_pargs sel_pa[] = {
{"-select", FALSE, etSTR, {&selection},
"Selection string"},
{"-seldebug", FALSE, etBOOL, {&bSelDump},
"HIDDENPrint out the parsed and compiled selection trees"},
};
t_pargs dsel_pa[] = {
{"-selrpos", FALSE, etENUM, {NULL},
"Selection reference position"},
};
const char **spost = NULL;
t_pargs selpt_pa[] = {
{"-seltype", FALSE, etENUM, {NULL},
"Default analysis positions"},
};
#define MAX_PA asize(sel_pa)+asize(dsel_pa)+5
if (d->nrefgrps < 0)
{
gmx_incons("number of reference groups is negative");
return EINVAL;
}
if (d->flags & ANA_DEBUG_SELECTION)
{
bSelDump = TRUE;
}
rpost = gmx_ana_poscalc_create_type_enum(!(d->flags & ANA_REQUIRE_WHOLE));
if (rpost == NULL)
{
return ENOMEM;
}
spost = gmx_ana_poscalc_create_type_enum(TRUE);
if (spost == NULL)
{
sfree(rpost);
return ENOMEM;
}
/* Construct the file name argument array */
max_fnm = nfile + asize(def_fnm);
snew(all_fnm, max_fnm);
nfall = 0;
if (!(d->flags & ANA_REQUIRE_TOP))
{
def_fnm[1].flag |= ffOPT;
}
snew(fnm_map, nfile);
for (k = 0; k < nfile; ++k)
{
fnm_map[k] = -1;
}
for (i = 0; i < asize(def_fnm); ++i)
{
for (k = 0; k < nfile; ++k)
{
if (fnm_map[k] == -1 && def_fnm[i].opt == NULL &&
fnm[k].ftp == def_fnm[i].ftp)
{
break;
}
}
if (k < nfile)
{
fnm_map[k] = nfall;
nfall = add_fnmarg(nfall, all_fnm, &(fnm[k]));
}
else
{
nfall = add_fnmarg(nfall, all_fnm, &(def_fnm[i]));
}
}
for (k = 0; k < nfile; ++k)
{
if (fnm_map[k] == -1)
{
fnm_map[k] = nfall;
nfall = add_fnmarg(nfall, all_fnm, &(fnm[k]));
}
}
/* Construct the argument array */
max_pa = npargs + MAX_PA;
snew(all_pa, max_pa);
npall = 0;
if (!(d->flags & ANA_NOUSER_RMPBC))
{
for (i = 0; i < asize(rmpbc_pa); ++i)
{
npall = add_parg(npall, all_pa, &(rmpbc_pa[i]));
}
}
if (!(d->flags & ANA_NOUSER_PBC))
{
for (i = 0; i < asize(pbc_pa); ++i)
{
npall = add_parg(npall, all_pa, &(pbc_pa[i]));
}
}
for (i = 0; i < asize(sel_pa); ++i)
{
npall = add_parg(npall, all_pa, &(sel_pa[i]));
}
if (!(d->flags & ANA_NO_DYNSEL))
{
dsel_pa[0].u.c = rpost;
for (i = 0; i < asize(dsel_pa); ++i)
{
npall = add_parg(npall, all_pa, &(dsel_pa[i]));
}
}
if (!(d->flags & ANA_ONLY_ATOMPOS))
{
selpt_pa[0].u.c = spost;
for (i = 0; i < asize(selpt_pa); ++i)
{
npall = add_parg(npall, all_pa, &(selpt_pa[i]));
}
}
for (k = 0; k < npargs; ++k)
{
npall = add_parg(npall, all_pa, &(pa[k]));
}
pca_flags |= PCA_CAN_TIME | PCA_BE_NICE;
parse_common_args(argc, argv, pca_flags, nfall, all_fnm, npall, all_pa,
ndesc, desc, nbugs, bugs);
/* Copy the results back */
for (k = 0; k < nfile; ++k)
{
memcpy(&(fnm[k]), &(all_fnm[fnm_map[k]]), sizeof(fnm[k]));
}
for (i = 0, k = npall - npargs; i < (size_t)npargs; ++i, ++k)
{
memcpy(&(pa[i]), &(all_pa[k]), sizeof(pa[i]));
}
d->trjfile = ftp2fn(efTRX, nfall, all_fnm);
d->topfile = ftp2fn_null(efTPS, nfall, all_fnm);
d->topfile_notnull = ftp2fn(efTPS, nfall, all_fnm);
d->ndxfile = ftp2fn_null(efNDX, nfall, all_fnm);
if (!(d->flags & ANA_NOUSER_RMPBC))
{
d->bRmPBC = bRmPBC;
}
if (!(d->flags & ANA_NOUSER_PBC))
{
d->bPBC = bPBC;
}
d->selection = selection;
d->selfile = opt2fn_null("-sf", nfall, all_fnm);
sfree(all_fnm);
sfree(fnm_map);
sfree(all_pa);
if (!(d->flags & ANA_NO_DYNSEL))
{
gmx_ana_selcollection_set_refpostype(d->sc, rpost[0]);
}
else
{
gmx_ana_selcollection_set_refpostype(d->sc, rpost[1]);
}
sfree(rpost);
if (bSelDump)
{
d->flags |= ANA_DEBUG_SELECTION;
}
else
{
d->flags &= ~ANA_DEBUG_SELECTION;
}
if (!(d->flags & ANA_ONLY_ATOMPOS))
{
gmx_ana_selcollection_set_outpostype(d->sc, spost[0], d->flags & ANA_USE_POSMASK);
}
else
{
gmx_ana_selcollection_set_outpostype(d->sc, spost[1], d->flags & ANA_USE_POSMASK);
}
sfree(spost);
/* Load the topology if so requested. */
rc = load_topology(d, (d->flags & ANA_REQUIRE_TOP));
if (rc != 0)
{
return rc;
}
/* Initialize the selections/index groups */
if (!(d->flags & ANA_USER_SELINIT))
{
rc = gmx_ana_init_selections(d);
}
return rc;
}