fprintf(out,"\n");
pr_indent(out,indent);
- fprintf(out,"ref_t%s",bMDPformat ? " = " : ":");
+ fprintf(out,"ref-t%s",bMDPformat ? " = " : ":");
for(i=0; (i<opts->ngtc); i++)
fprintf(out," %10g",opts->ref_t[i]);
fprintf(out,"\n");
pr_indent(out,indent);
- fprintf(out,"tau_t%s",bMDPformat ? " = " : ":");
+ fprintf(out,"tau-t%s",bMDPformat ? " = " : ":");
for(i=0; (i<opts->ngtc); i++)
fprintf(out," %10g",opts->tau_t[i]);
fprintf(out,"\n");
fprintf(out," %10s",EANNEAL(opts->annealing[i]));
fprintf(out,"\n");
- fprintf(out,"ann_npoints%s",bMDPformat ? " = " : ":");
+ fprintf(out,"ann-npoints%s",bMDPformat ? " = " : ":");
for(i=0; (i<opts->ngtc); i++)
fprintf(out," %10d",opts->anneal_npoints[i]);
fprintf(out,"\n");
for(i=0; (i<opts->ngener); i++) {
pr_indent(out,indent);
- fprintf(out,"energygrp_flags[%3d]:",i);
+ fprintf(out,"energygrp-flags[%3d]:",i);
for(m=0; (m<opts->ngener); m++)
fprintf(out," %d",opts->egp_flags[opts->ngener*i+m]);
fprintf(out,"\n");
static void pr_pullgrp(FILE *fp,int indent,int g,t_pullgrp *pg)
{
pr_indent(fp,indent);
- fprintf(fp,"pull_group %d:\n",g);
+ fprintf(fp,"pull-group %d:\n",g);
indent += 2;
pr_ivec_block(fp,indent,"atom",pg->ind,pg->nat,TRUE);
pr_rvec(fp,indent,"weight",pg->weight,pg->nweight,TRUE);
{
int g;
- PS("pull_geometry",EPULLGEOM(pull->eGeom));
- pr_ivec(fp,indent,"pull_dim",pull->dim,DIM,TRUE);
- PR("pull_r1",pull->cyl_r1);
- PR("pull_r0",pull->cyl_r0);
- PR("pull_constr_tol",pull->constr_tol);
- PI("pull_nstxout",pull->nstxout);
- PI("pull_nstfout",pull->nstfout);
- PI("pull_ngrp",pull->ngrp);
+ PS("pull-geometry",EPULLGEOM(pull->eGeom));
+ pr_ivec(fp,indent,"pull-dim",pull->dim,DIM,TRUE);
+ PR("pull-r1",pull->cyl_r1);
+ PR("pull-r0",pull->cyl_r0);
+ PR("pull-constr-tol",pull->constr_tol);
+ PI("pull-nstxout",pull->nstxout);
+ PI("pull-nstfout",pull->nstfout);
+ PI("pull-ngrp",pull->ngrp);
for(g=0; g<pull->ngrp+1; g++)
pr_pullgrp(fp,indent,g,&pull->grp[g]);
}
indent=pr_title(fp,indent,title);
PS("integrator",EI(ir->eI));
PSTEP("nsteps",ir->nsteps);
- PSTEP("init_step",ir->init_step);
- PS("ns_type",ENS(ir->ns_type));
+ PSTEP("init-step",ir->init_step);
+ PS("ns-type",ENS(ir->ns_type));
PI("nstlist",ir->nstlist);
PI("ndelta",ir->ndelta);
PI("nstcomm",ir->nstcomm);
- PS("comm_mode",ECOM(ir->comm_mode));
+ PS("comm-mode",ECOM(ir->comm_mode));
PI("nstlog",ir->nstlog);
PI("nstxout",ir->nstxout);
PI("nstvout",ir->nstvout);
PI("nstcalcenergy",ir->nstcalcenergy);
PI("nstenergy",ir->nstenergy);
PI("nstxtcout",ir->nstxtcout);
- PR("init_t",ir->init_t);
- PR("delta_t",ir->delta_t);
+ PR("init-t",ir->init_t);
+ PR("delta-t",ir->delta_t);
PR("xtcprec",ir->xtcprec);
PI("nkx",ir->nkx);
PI("nky",ir->nky);
PI("nkz",ir->nkz);
- PI("pme_order",ir->pme_order);
- PR("ewald_rtol",ir->ewald_rtol);
- PR("ewald_geometry",ir->ewald_geometry);
- PR("epsilon_surface",ir->epsilon_surface);
- PS("optimize_fft",BOOL(ir->bOptFFT));
+ PI("pme-order",ir->pme_order);
+ PR("ewald-rtol",ir->ewald_rtol);
+ PR("ewald-geometry",ir->ewald_geometry);
+ PR("epsilon-surface",ir->epsilon_surface);
+ PS("optimize-fft",BOOL(ir->bOptFFT));
PS("ePBC",EPBC(ir->ePBC));
PS("bPeriodicMols",BOOL(ir->bPeriodicMols));
PS("bContinuation",BOOL(ir->bContinuation));
PS("epc",EPCOUPLTYPE(ir->epc));
PS("epctype",EPCOUPLTYPETYPE(ir->epct));
PI("nstpcouple",ir->nstpcouple);
- PR("tau_p",ir->tau_p);
- pr_matrix(fp,indent,"ref_p",ir->ref_p,bMDPformat);
+ PR("tau-p",ir->tau_p);
+ pr_matrix(fp,indent,"ref-p",ir->ref_p,bMDPformat);
pr_matrix(fp,indent,"compress",ir->compress,bMDPformat);
- PS("refcoord_scaling",EREFSCALINGTYPE(ir->refcoord_scaling));
+ PS("refcoord-scaling",EREFSCALINGTYPE(ir->refcoord_scaling));
if (bMDPformat)
- fprintf(fp,"posres_com = %g %g %g\n",ir->posres_com[XX],
+ fprintf(fp,"posres-com = %g %g %g\n",ir->posres_com[XX],
ir->posres_com[YY],ir->posres_com[ZZ]);
else
- pr_rvec(fp,indent,"posres_com",ir->posres_com,DIM,TRUE);
+ pr_rvec(fp,indent,"posres-com",ir->posres_com,DIM,TRUE);
if (bMDPformat)
- fprintf(fp,"posres_comB = %g %g %g\n",ir->posres_comB[XX],
+ fprintf(fp,"posres-comB = %g %g %g\n",ir->posres_comB[XX],
ir->posres_comB[YY],ir->posres_comB[ZZ]);
else
- pr_rvec(fp,indent,"posres_comB",ir->posres_comB,DIM,TRUE);
- PI("andersen_seed",ir->andersen_seed);
+ pr_rvec(fp,indent,"posres-comB",ir->posres_comB,DIM,TRUE);
+ PI("andersen-seed",ir->andersen_seed);
PR("rlist",ir->rlist);
PR("rlistlong",ir->rlistlong);
PR("rtpi",ir->rtpi);
PS("coulombtype",EELTYPE(ir->coulombtype));
- PR("rcoulomb_switch",ir->rcoulomb_switch);
+ PR("rcoulomb-switch",ir->rcoulomb_switch);
PR("rcoulomb",ir->rcoulomb);
PS("vdwtype",EVDWTYPE(ir->vdwtype));
- PR("rvdw_switch",ir->rvdw_switch);
+ PR("rvdw-switch",ir->rvdw_switch);
PR("rvdw",ir->rvdw);
if (ir->epsilon_r != 0)
- PR("epsilon_r",ir->epsilon_r);
+ PR("epsilon-r",ir->epsilon_r);
else
- PS("epsilon_r",infbuf);
+ PS("epsilon-r",infbuf);
if (ir->epsilon_rf != 0)
- PR("epsilon_rf",ir->epsilon_rf);
+ PR("epsilon-rf",ir->epsilon_rf);
else
- PS("epsilon_rf",infbuf);
+ PS("epsilon-rf",infbuf);
PR("tabext",ir->tabext);
- PS("implicit_solvent",EIMPLICITSOL(ir->implicit_solvent));
- PS("gb_algorithm",EGBALGORITHM(ir->gb_algorithm));
- PR("gb_epsilon_solvent",ir->gb_epsilon_solvent);
+ PS("implicit-solvent",EIMPLICITSOL(ir->implicit_solvent));
+ PS("gb-algorithm",EGBALGORITHM(ir->gb_algorithm));
+ PR("gb-epsilon-solvent",ir->gb_epsilon_solvent);
PI("nstgbradii",ir->nstgbradii);
PR("rgbradii",ir->rgbradii);
- PR("gb_saltconc",ir->gb_saltconc);
- PR("gb_obc_alpha",ir->gb_obc_alpha);
- PR("gb_obc_beta",ir->gb_obc_beta);
- PR("gb_obc_gamma",ir->gb_obc_gamma);
- PR("gb_dielectric_offset",ir->gb_dielectric_offset);
- PS("sa_algorithm",ESAALGORITHM(ir->gb_algorithm));
- PR("sa_surface_tension",ir->sa_surface_tension);
+ PR("gb-saltconc",ir->gb_saltconc);
+ PR("gb-obc-alpha",ir->gb_obc_alpha);
+ PR("gb-obc-beta",ir->gb_obc_beta);
+ PR("gb-obc-gamma",ir->gb_obc_gamma);
+ PR("gb-dielectric-offset",ir->gb_dielectric_offset);
+ PS("sa-algorithm",ESAALGORITHM(ir->gb_algorithm));
+ PR("sa-surface-tension",ir->sa_surface_tension);
PS("DispCorr",EDISPCORR(ir->eDispCorr));
- PS("free_energy",EFEPTYPE(ir->efep));
- PR("init_lambda",ir->init_lambda);
- PR("delta_lambda",ir->delta_lambda);
+ PS("free-energy",EFEPTYPE(ir->efep));
+ PR("init-lambda",ir->init_lambda);
+ PR("delta-lambda",ir->delta_lambda);
if (!bMDPformat)
{
- PI("n_foreign_lambda",ir->n_flambda);
+ PI("n-foreign-lambda",ir->n_flambda);
}
if (ir->n_flambda > 0)
{
pr_indent(fp,indent);
- fprintf(fp,"foreign_lambda%s",bMDPformat ? " = " : ":");
+ fprintf(fp,"foreign-lambda%s",bMDPformat ? " = " : ":");
for(i=0; i<ir->n_flambda; i++)
{
fprintf(fp," %10g",ir->flambda[i]);
}
fprintf(fp,"\n");
}
- PR("sc_alpha",ir->sc_alpha);
- PI("sc_power",ir->sc_power);
- PR("sc_sigma",ir->sc_sigma);
- PR("sc_sigma_min",ir->sc_sigma_min);
+ PR("sc-alpha",ir->sc_alpha);
+ PI("sc-power",ir->sc_power);
+ PR("sc-sigma",ir->sc_sigma);
+ PR("sc-sigma-min",ir->sc_sigma_min);
PI("nstdhdl", ir->nstdhdl);
- PS("separate_dhdl_file", SEPDHDLFILETYPE(ir->separate_dhdl_file));
- PS("dhdl_derivatives", DHDLDERIVATIVESTYPE(ir->dhdl_derivatives));
- PI("dh_hist_size", ir->dh_hist_size);
- PD("dh_hist_spacing", ir->dh_hist_spacing);
+ PS("separate-dhdl-file", SEPDHDLFILETYPE(ir->separate_dhdl_file));
+ PS("dhdl-derivatives", DHDLDERIVATIVESTYPE(ir->dhdl_derivatives));
+ PI("dh-hist-size", ir->dh_hist_size);
+ PD("dh-hist-spacing", ir->dh_hist_spacing);
PI("nwall",ir->nwall);
- PS("wall_type",EWALLTYPE(ir->wall_type));
- PI("wall_atomtype[0]",ir->wall_atomtype[0]);
- PI("wall_atomtype[1]",ir->wall_atomtype[1]);
- PR("wall_density[0]",ir->wall_density[0]);
- PR("wall_density[1]",ir->wall_density[1]);
- PR("wall_ewald_zfac",ir->wall_ewald_zfac);
+ PS("wall-type",EWALLTYPE(ir->wall_type));
+ PI("wall-atomtype[0]",ir->wall_atomtype[0]);
+ PI("wall-atomtype[1]",ir->wall_atomtype[1]);
+ PR("wall-density[0]",ir->wall_density[0]);
+ PR("wall-density[1]",ir->wall_density[1]);
+ PR("wall-ewald-zfac",ir->wall_ewald_zfac);
PS("pull",EPULLTYPE(ir->ePull));
if (ir->ePull != epullNO)
pr_rot(fp,indent,ir->rot);
PS("disre",EDISRETYPE(ir->eDisre));
- PS("disre_weighting",EDISREWEIGHTING(ir->eDisreWeighting));
- PS("disre_mixed",BOOL(ir->bDisreMixed));
- PR("dr_fc",ir->dr_fc);
- PR("dr_tau",ir->dr_tau);
+ PS("disre-weighting",EDISREWEIGHTING(ir->eDisreWeighting));
+ PS("disre-mixed",BOOL(ir->bDisreMixed));
+ PR("dr-fc",ir->dr_fc);
+ PR("dr-tau",ir->dr_tau);
PR("nstdisreout",ir->nstdisreout);
- PR("orires_fc",ir->orires_fc);
- PR("orires_tau",ir->orires_tau);
+ PR("orires-fc",ir->orires_fc);
+ PR("orires-tau",ir->orires_tau);
PR("nstorireout",ir->nstorireout);
PR("dihre-fc",ir->dihre_fc);
- PR("em_stepsize",ir->em_stepsize);
- PR("em_tol",ir->em_tol);
+ PR("em-stepsize",ir->em_stepsize);
+ PR("em-tol",ir->em_tol);
PI("niter",ir->niter);
- PR("fc_stepsize",ir->fc_stepsize);
+ PR("fc-stepsize",ir->fc_stepsize);
PI("nstcgsteep",ir->nstcgsteep);
PI("nbfgscorr",ir->nbfgscorr);
PS("ConstAlg",ECONSTRTYPE(ir->eConstrAlg));
- PR("shake_tol",ir->shake_tol);
- PI("lincs_order",ir->nProjOrder);
- PR("lincs_warnangle",ir->LincsWarnAngle);
- PI("lincs_iter",ir->nLincsIter);
- PR("bd_fric",ir->bd_fric);
- PI("ld_seed",ir->ld_seed);
- PR("cos_accel",ir->cos_accel);
+ PR("shake-tol",ir->shake_tol);
+ PI("lincs-order",ir->nProjOrder);
+ PR("lincs-warnangle",ir->LincsWarnAngle);
+ PI("lincs-iter",ir->nLincsIter);
+ PR("bd-fric",ir->bd_fric);
+ PI("ld-seed",ir->ld_seed);
+ PR("cos-accel",ir->cos_accel);
pr_matrix(fp,indent,"deform",ir->deform,bMDPformat);
PI("userint1",ir->userint1);
PI("userint2",ir->userint2);
PI("QMconstraints",ir->QMconstraints);
PI("QMMMscheme",ir->QMMMscheme);
PR("scalefactor",ir->scalefactor);
- pr_qm_opts(fp,indent,"qm_opts",&(ir->opts));
+ pr_qm_opts(fp,indent,"qm-opts",&(ir->opts));
}
}
#undef PS
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff