/* format error occured */
case sError:
- gmx_fatal(FARGS, "Error in the list of eigenvectors for %s at pos %td with char %c",
- listname, pos - startpos, *(pos - 1));
+ gmx_fatal(FARGS,
+ "Error in the list of eigenvectors for %s at pos %td with char %c",
+ listname,
+ pos - startpos,
+ *(pos - 1));
/* logical error occured */
case sZero:
gmx_fatal(FARGS,
"Error in the list of eigenvectors for %s at pos %td: eigenvector 0 is "
"not valid",
- listname, pos - startpos);
+ listname,
+ pos - startpos);
case sSmaller:
gmx_fatal(FARGS,
"Error in the list of eigenvectors for %s at pos %td: second index %d is "
"not bigger than %d",
- listname, pos - startpos, end_number, number);
+ listname,
+ pos - startpos,
+ end_number,
+ number);
}
++pos; /* read next character */
} /*scanner has finished */
gmx_fatal(FARGS,
"Selected eigenvector %d is higher than maximum number %d of available "
"eigenvectors",
- eig_list[n], nvec);
+ eig_list[n],
+ nvec);
}
copy_rvec(eigvecs[eig_list[n] - 1][i], x);
fprintf(fp, "%8.5f %8.5f %8.5f\n", x[XX], x[YY], x[ZZ]);
/* write edi-file */
/*Header*/
- fprintf(fp, "#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n", MAGIC, edpars->nini,
- int(edpars->fitmas), int(edpars->pcamas));
- fprintf(fp, "#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n", edpars->outfrq, edpars->maxedsteps,
- edpars->slope);
+ fprintf(fp,
+ "#MAGIC\n %d \n#NINI\n %d\n#FITMAS\n %d\n#ANALYSIS_MAS\n %d\n",
+ MAGIC,
+ edpars->nini,
+ int(edpars->fitmas),
+ int(edpars->pcamas));
+ fprintf(fp, "#OUTFRQ\n %d\n#MAXLEN\n %d\n#SLOPECRIT\n %f\n", edpars->outfrq, edpars->maxedsteps, edpars->slope);
fprintf(fp,
"#PRESTEPS\n %d\n#DELTA_F0\n %f\n#INIT_DELTA_F\n %f\n#TAU\n %f\n#EFL_NULL\n "
"%f\n#ALPHA2\n %f\n#KT\n %f\n#HARMONIC\n %d\n#CONST_FORCE_FLOODING\n %d\n",
- edpars->presteps, edpars->flood.deltaF0, edpars->flood.deltaF, edpars->flood.tau,
- edpars->flood.constEfl, edpars->flood.alpha2, edpars->flood.kT,
- int(edpars->flood.bHarmonic), int(edpars->flood.bConstForce));
+ edpars->presteps,
+ edpars->flood.deltaF0,
+ edpars->flood.deltaF,
+ edpars->flood.tau,
+ edpars->flood.constEfl,
+ edpars->flood.alpha2,
+ edpars->flood.kT,
+ int(edpars->flood.bHarmonic),
+ int(edpars->flood.bConstForce));
/* Average and reference positions */
write_t_edx(fp, edpars->sref, "NREF, XREF");
/*Eigenvectors */
write_eigvec(fp, edpars->ned, eig_listen[evMON], eigvecs, nvec, "COMPONENTS GROUP 1", nullptr);
- write_eigvec(fp, edpars->ned, eig_listen[evLINFIX], eigvecs, nvec, "COMPONENTS GROUP 2",
- evStepList[evLINFIX]);
- write_eigvec(fp, edpars->ned, eig_listen[evLINACC], eigvecs, nvec, "COMPONENTS GROUP 3",
- evStepList[evLINACC]);
- write_eigvec(fp, edpars->ned, eig_listen[evRADFIX], eigvecs, nvec, "COMPONENTS GROUP 4",
- evStepList[evRADFIX]);
+ write_eigvec(fp, edpars->ned, eig_listen[evLINFIX], eigvecs, nvec, "COMPONENTS GROUP 2", evStepList[evLINFIX]);
+ write_eigvec(fp, edpars->ned, eig_listen[evLINACC], eigvecs, nvec, "COMPONENTS GROUP 3", evStepList[evLINACC]);
+ write_eigvec(fp, edpars->ned, eig_listen[evRADFIX], eigvecs, nvec, "COMPONENTS GROUP 4", evStepList[evRADFIX]);
write_eigvec(fp, edpars->ned, eig_listen[evRADACC], eigvecs, nvec, "COMPONENTS GROUP 5", nullptr);
write_eigvec(fp, edpars->ned, eig_listen[evRADCON], eigvecs, nvec, "COMPONENTS GROUP 6", nullptr);
- write_eigvec(fp, edpars->ned, eig_listen[evFLOOD], eigvecs, nvec, "COMPONENTS GROUP 7",
- evStepList[evFLOOD]);
+ write_eigvec(fp, edpars->ned, eig_listen[evFLOOD], eigvecs, nvec, "COMPONENTS GROUP 7", evStepList[evFLOOD]);
/*Target and Origin positions */
ntar = read_conffile(StructureFile, &xtar);
printf("Select an index group of %d elements that corresponds to the atoms in the structure "
"file %s\n",
- ntar, StructureFile);
+ ntar,
+ StructureFile);
get_index(atoms, IndexFile, 1, &ngro, &igro, &grpname);
if (ngro != ntar)
{
if (opt2parg_bSet(evOptions[ev_class], NPA, pa))
{
/*get list of eigenvectors*/
- nvecs = sscan_list(&(listen[ev_class]), opt2parg_str(evOptions[ev_class], NPA, pa),
- evOptions[ev_class]);
+ nvecs = sscan_list(
+ &(listen[ev_class]), opt2parg_str(evOptions[ev_class], NPA, pa), evOptions[ev_class]);
if (ev_class < evStepNr - 2)
{
/*if apropriate get list of stepsizes for these eigenvectors*/
if (opt2parg_bSet(evStepOptions[ev_class], NPA, pa))
{
- evStepList[ev_class] = scan_vecparams(opt2parg_str(evStepOptions[ev_class], NPA, pa),
- evStepOptions[ev_class], nvecs);
+ evStepList[ev_class] = scan_vecparams(
+ opt2parg_str(evStepOptions[ev_class], NPA, pa), evStepOptions[ev_class], nvecs);
}
else /*if list is not given fill with zeros */
{
EigvecFile = opt2fn("-f", NFILE, fnm);
/*read eigenvectors from eigvec.trr*/
- read_eigenvectors(EigvecFile, &nav, &bFit1, &xref1, &edi_params.fitmas, &xav1,
- &edi_params.pcamas, &nvec1, &eignr1, &eigvec1, &eigval1);
+ read_eigenvectors(
+ EigvecFile, &nav, &bFit1, &xref1, &edi_params.fitmas, &xav1, &edi_params.pcamas, &nvec1, &eignr1, &eigvec1, &eigval1);
read_tps_conf(ftp2fn(efTPS, NFILE, fnm), &top, &pbcType, &xtop, nullptr, topbox, false);
atoms = &top.atoms;
if (listen[evFLOOD][0] != 0)
{
- read_eigenvalues(listen[evFLOOD], opt2fn("-eig", NFILE, fnm), evStepList[evFLOOD],
- bHesse, kB * T, nav);
+ read_eigenvalues(
+ listen[evFLOOD], opt2fn("-eig", NFILE, fnm), evStepList[evFLOOD], bHesse, kB * T, nav);
}
edi_params.flood.tau = tau;