static void cmp_rvecs_rmstol(FILE *fp, const char *title, int n, const rvec x1[], const rvec x2[],
real ftol, real abstol)
{
int i, m;
double rms;
/* For a vector you are usally not interested in a relative difference
* on a component that is very small compared to the other components.
* Therefore we do the relative comparision relative to the RMS component.
*/
rms = 0.0;
for (i = 0; (i < n); i++)
{
for (m = 0; m < DIM; m++)
{
rms += x1[i][m]*x1[i][m] + x2[i][m]*x2[i][m];
}
}
rms = sqrt(rms/(2*n*DIM));
/* Convert the relative tolerance into an absolute tolerance */
if (ftol*rms < abstol)
{
abstol = ftol*rms;
}
/* And now do the actual comparision */
for (i = 0; (i < n); i++)
{
cmp_rvec(fp, title, i, x1[i], x2[i], 0.0, abstol);
}
}
static void cmp_rvecs(FILE *fp,const char *title,int n,rvec x1[],rvec x2[],
gmx_bool bRMSD,real ftol,real abstol)
{
int i,m;
double d,ssd;
if (bRMSD) {
ssd = 0;
for(i=0; (i<n); i++) {
for(m=0; m<DIM; m++) {
d = x1[i][m] - x2[i][m];
ssd += d*d;
}
}
fprintf(fp,"%s RMSD %g\n",title,sqrt(ssd/n));
} else {
for(i=0; (i<n); i++) {
cmp_rvec(fp,title,i,x1[i],x2[i],ftol,abstol);
}
}
}
static void cmp_grpopts(FILE *fp,t_grpopts *opt1,t_grpopts *opt2,real ftol, real abstol)
{
int i,j;
char buf1[256],buf2[256];
cmp_int(fp,"inputrec->grpopts.ngtc",-1, opt1->ngtc,opt2->ngtc);
cmp_int(fp,"inputrec->grpopts.ngacc",-1, opt1->ngacc,opt2->ngacc);
cmp_int(fp,"inputrec->grpopts.ngfrz",-1, opt1->ngfrz,opt2->ngfrz);
cmp_int(fp,"inputrec->grpopts.ngener",-1,opt1->ngener,opt2->ngener);
for(i=0; (i<min(opt1->ngtc,opt2->ngtc)); i++) {
cmp_real(fp,"inputrec->grpopts.nrdf",i,opt1->nrdf[i],opt2->nrdf[i],ftol,abstol);
cmp_real(fp,"inputrec->grpopts.ref_t",i,opt1->ref_t[i],opt2->ref_t[i],ftol,abstol);
cmp_real(fp,"inputrec->grpopts.tau_t",i,opt1->tau_t[i],opt2->tau_t[i],ftol,abstol);
cmp_int(fp,"inputrec->grpopts.annealing",i,opt1->annealing[i],opt2->annealing[i]);
cmp_int(fp,"inputrec->grpopts.anneal_npoints",i,
opt1->anneal_npoints[i],opt2->anneal_npoints[i]);
if(opt1->anneal_npoints[i]==opt2->anneal_npoints[i]) {
sprintf(buf1,"inputrec->grpopts.anneal_time[%d]",i);
sprintf(buf2,"inputrec->grpopts.anneal_temp[%d]",i);
for(j=0;j<opt1->anneal_npoints[i];j++) {
cmp_real(fp,buf1,j,opt1->anneal_time[i][j],opt2->anneal_time[i][j],ftol,abstol);
cmp_real(fp,buf2,j,opt1->anneal_temp[i][j],opt2->anneal_temp[i][j],ftol,abstol);
}
}
}
if (opt1->ngener == opt2->ngener) {
for(i=0; i<opt1->ngener; i++)
for(j=i; j<opt1->ngener; j++) {
sprintf(buf1,"inputrec->grpopts.egp_flags[%d]",i);
cmp_int(fp,buf1,j,
opt1->egp_flags[opt1->ngener*i+j],
opt2->egp_flags[opt1->ngener*i+j]);
}
}
for(i=0; (i<min(opt1->ngacc,opt2->ngacc)); i++)
cmp_rvec(fp,"inputrec->grpopts.acc",i,opt1->acc[i],opt2->acc[i],ftol,abstol);
for(i=0; (i<min(opt1->ngfrz,opt2->ngfrz)); i++)
cmp_ivec(fp,"inputrec->grpopts.nFreeze",i,opt1->nFreeze[i],opt2->nFreeze[i]);
}
static void cmp_inputrec(FILE *fp,t_inputrec *ir1,t_inputrec *ir2,real ftol, real abstol)
{
int i;
fprintf(fp,"comparing inputrec\n");
/* gcc 2.96 doesnt like these defines at all, but issues a huge list
* of warnings. Maybe it will change in future versions, but for the
* moment I've spelled them out instead. /EL 000820
* #define CIB(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
* #define CII(s) cmp_int(fp,"inputrec->"#s,0,ir1->##s,ir2->##s)
* #define CIR(s) cmp_real(fp,"inputrec->"#s,0,ir1->##s,ir2->##s,ftol)
*/
cmp_int(fp,"inputrec->eI",-1,ir1->eI,ir2->eI);
cmp_gmx_large_int(fp,"inputrec->nsteps",ir1->nsteps,ir2->nsteps);
cmp_gmx_large_int(fp,"inputrec->init_step",ir1->init_step,ir2->init_step);
cmp_int(fp,"inputrec->simulation_part",-1,ir1->simulation_part,ir2->simulation_part);
cmp_int(fp,"inputrec->ePBC",-1,ir1->ePBC,ir2->ePBC);
cmp_int(fp,"inputrec->bPeriodicMols",-1,ir1->bPeriodicMols,ir2->bPeriodicMols);
cmp_int(fp,"inputrec->ns_type",-1,ir1->ns_type,ir2->ns_type);
cmp_int(fp,"inputrec->nstlist",-1,ir1->nstlist,ir2->nstlist);
cmp_int(fp,"inputrec->ndelta",-1,ir1->ndelta,ir2->ndelta);
cmp_int(fp,"inputrec->nstcomm",-1,ir1->nstcomm,ir2->nstcomm);
cmp_int(fp,"inputrec->comm_mode",-1,ir1->comm_mode,ir2->comm_mode);
cmp_int(fp,"inputrec->nstcheckpoint",-1,ir1->nstcheckpoint,ir2->nstcheckpoint);
cmp_int(fp,"inputrec->nstlog",-1,ir1->nstlog,ir2->nstlog);
cmp_int(fp,"inputrec->nstxout",-1,ir1->nstxout,ir2->nstxout);
cmp_int(fp,"inputrec->nstvout",-1,ir1->nstvout,ir2->nstvout);
cmp_int(fp,"inputrec->nstfout",-1,ir1->nstfout,ir2->nstfout);
cmp_int(fp,"inputrec->nstcalcenergy",-1,ir1->nstcalcenergy,ir2->nstcalcenergy);
cmp_int(fp,"inputrec->nstenergy",-1,ir1->nstenergy,ir2->nstenergy);
cmp_int(fp,"inputrec->nstxtcout",-1,ir1->nstxtcout,ir2->nstxtcout);
cmp_double(fp,"inputrec->init_t",-1,ir1->init_t,ir2->init_t,ftol,abstol);
cmp_double(fp,"inputrec->delta_t",-1,ir1->delta_t,ir2->delta_t,ftol,abstol);
cmp_real(fp,"inputrec->xtcprec",-1,ir1->xtcprec,ir2->xtcprec,ftol,abstol);
cmp_int(fp,"inputrec->nkx",-1,ir1->nkx,ir2->nkx);
cmp_int(fp,"inputrec->nky",-1,ir1->nky,ir2->nky);
cmp_int(fp,"inputrec->nkz",-1,ir1->nkz,ir2->nkz);
cmp_int(fp,"inputrec->pme_order",-1,ir1->pme_order,ir2->pme_order);
cmp_real(fp,"inputrec->ewald_rtol",-1,ir1->ewald_rtol,ir2->ewald_rtol,ftol,abstol);
cmp_int(fp,"inputrec->ewald_geometry",-1,ir1->ewald_geometry,ir2->ewald_geometry);
cmp_real(fp,"inputrec->epsilon_surface",-1,ir1->epsilon_surface,ir2->epsilon_surface,ftol,abstol);
cmp_int(fp,"inputrec->bOptFFT",-1,ir1->bOptFFT,ir2->bOptFFT);
cmp_int(fp,"inputrec->bContinuation",-1,ir1->bContinuation,ir2->bContinuation);
cmp_int(fp,"inputrec->bShakeSOR",-1,ir1->bShakeSOR,ir2->bShakeSOR);
cmp_int(fp,"inputrec->etc",-1,ir1->etc,ir2->etc);
cmp_int(fp,"inputrec->epc",-1,ir1->epc,ir2->epc);
cmp_int(fp,"inputrec->epct",-1,ir1->epct,ir2->epct);
cmp_real(fp,"inputrec->tau_p",-1,ir1->tau_p,ir2->tau_p,ftol,abstol);
cmp_rvec(fp,"inputrec->ref_p(x)",-1,ir1->ref_p[XX],ir2->ref_p[XX],ftol,abstol);
cmp_rvec(fp,"inputrec->ref_p(y)",-1,ir1->ref_p[YY],ir2->ref_p[YY],ftol,abstol);
cmp_rvec(fp,"inputrec->ref_p(z)",-1,ir1->ref_p[ZZ],ir2->ref_p[ZZ],ftol,abstol);
cmp_rvec(fp,"inputrec->compress(x)",-1,ir1->compress[XX],ir2->compress[XX],ftol,abstol);
cmp_rvec(fp,"inputrec->compress(y)",-1,ir1->compress[YY],ir2->compress[YY],ftol,abstol);
cmp_rvec(fp,"inputrec->compress(z)",-1,ir1->compress[ZZ],ir2->compress[ZZ],ftol,abstol);
cmp_int(fp,"refcoord_scaling",-1,ir1->refcoord_scaling,ir2->refcoord_scaling);
cmp_rvec(fp,"inputrec->posres_com",-1,ir1->posres_com,ir2->posres_com,ftol,abstol);
cmp_rvec(fp,"inputrec->posres_comB",-1,ir1->posres_comB,ir2->posres_comB,ftol,abstol);
cmp_int(fp,"inputrec->andersen_seed",-1,ir1->andersen_seed,ir2->andersen_seed);
cmp_real(fp,"inputrec->rlist",-1,ir1->rlist,ir2->rlist,ftol,abstol);
cmp_real(fp,"inputrec->rlistlong",-1,ir1->rlistlong,ir2->rlistlong,ftol,abstol);
cmp_real(fp,"inputrec->rtpi",-1,ir1->rtpi,ir2->rtpi,ftol,abstol);
cmp_int(fp,"inputrec->coulombtype",-1,ir1->coulombtype,ir2->coulombtype);
cmp_real(fp,"inputrec->rcoulomb_switch",-1,ir1->rcoulomb_switch,ir2->rcoulomb_switch,ftol,abstol);
cmp_real(fp,"inputrec->rcoulomb",-1,ir1->rcoulomb,ir2->rcoulomb,ftol,abstol);
cmp_int(fp,"inputrec->vdwtype",-1,ir1->vdwtype,ir2->vdwtype);
cmp_real(fp,"inputrec->rvdw_switch",-1,ir1->rvdw_switch,ir2->rvdw_switch,ftol,abstol);
cmp_real(fp,"inputrec->rvdw",-1,ir1->rvdw,ir2->rvdw,ftol,abstol);
cmp_real(fp,"inputrec->epsilon_r",-1,ir1->epsilon_r,ir2->epsilon_r,ftol,abstol);
cmp_real(fp,"inputrec->epsilon_rf",-1,ir1->epsilon_rf,ir2->epsilon_rf,ftol,abstol);
cmp_real(fp,"inputrec->tabext",-1,ir1->tabext,ir2->tabext,ftol,abstol);
cmp_int(fp,"inputrec->implicit_solvent",-1,ir1->implicit_solvent,ir2->implicit_solvent);
cmp_int(fp,"inputrec->gb_algorithm",-1,ir1->gb_algorithm,ir2->gb_algorithm);
cmp_int(fp,"inputrec->nstgbradii",-1,ir1->nstgbradii,ir2->nstgbradii);
cmp_real(fp,"inputrec->rgbradii",-1,ir1->rgbradii,ir2->rgbradii,ftol,abstol);
cmp_real(fp,"inputrec->gb_saltconc",-1,ir1->gb_saltconc,ir2->gb_saltconc,ftol,abstol);
cmp_real(fp,"inputrec->gb_epsilon_solvent",-1,ir1->gb_epsilon_solvent,ir2->gb_epsilon_solvent,ftol,abstol);
cmp_real(fp,"inputrec->gb_obc_alpha",-1,ir1->gb_obc_alpha,ir2->gb_obc_alpha,ftol,abstol);
cmp_real(fp,"inputrec->gb_obc_beta",-1,ir1->gb_obc_beta,ir2->gb_obc_beta,ftol,abstol);
cmp_real(fp,"inputrec->gb_obc_gamma",-1,ir1->gb_obc_gamma,ir2->gb_obc_gamma,ftol,abstol);
cmp_real(fp,"inputrec->gb_dielectric_offset",-1,ir1->gb_dielectric_offset,ir2->gb_dielectric_offset,ftol,abstol);
cmp_int(fp,"inputrec->sa_algorithm",-1,ir1->sa_algorithm,ir2->sa_algorithm);
cmp_real(fp,"inputrec->sa_surface_tension",-1,ir1->sa_surface_tension,ir2->sa_surface_tension,ftol,abstol);
cmp_int(fp,"inputrec->eDispCorr",-1,ir1->eDispCorr,ir2->eDispCorr);
cmp_real(fp,"inputrec->shake_tol",-1,ir1->shake_tol,ir2->shake_tol,ftol,abstol);
cmp_int(fp,"inputrec->efep",-1,ir1->efep,ir2->efep);
cmp_double(fp,"inputrec->init_lambda",-1,ir1->init_lambda,ir2->init_lambda,ftol,abstol);
cmp_double(fp,"inputrec->delta_lambda",-1,ir1->delta_lambda,ir2->delta_lambda,ftol,abstol);
cmp_int(fp,"inputrec->n_foreign_lambda",-1,ir1->n_flambda,ir2->n_flambda);
for(i=0; i<min(ir1->n_flambda,ir2->n_flambda); i++) {
cmp_double(fp,"inputrec->foreign_lambda",-1,ir1->flambda[i],ir2->flambda[i],ftol,abstol);
}
cmp_real(fp,"inputrec->sc_alpha",-1,ir1->sc_alpha,ir2->sc_alpha,ftol,abstol);
cmp_int(fp,"inputrec->sc_power",-1,ir1->sc_power,ir2->sc_power);
cmp_real(fp,"inputrec->sc_sigma",-1,ir1->sc_sigma,ir2->sc_sigma,ftol,abstol);
cmp_real(fp,"inputrec->sc_sigma_min",-1,ir1->sc_sigma_min,ir2->sc_sigma_min,ftol,abstol);
cmp_int(fp,"inputrec->nstdhdl",-1,ir1->nstdhdl,ir2->nstdhdl);
cmp_int(fp,"inputrec->separate_dhdl_file",-1,ir1->separate_dhdl_file,ir2->separate_dhdl_file);
cmp_int(fp,"inputrec->dhdl_derivatives",-1,ir1->dhdl_derivatives,ir2->dhdl_derivatives);
cmp_int(fp,"inputrec->dh_hist_size",-1,ir1->dh_hist_size,ir2->dh_hist_size);
cmp_double(fp,"inputrec->dh_hist_spacing",-1,ir1->dh_hist_spacing,ir2->dh_hist_spacing,ftol,abstol);
cmp_int(fp,"inputrec->nwall",-1,ir1->nwall,ir2->nwall);
cmp_int(fp,"inputrec->wall_type",-1,ir1->wall_type,ir2->wall_type);
cmp_int(fp,"inputrec->wall_atomtype[0]",-1,ir1->wall_atomtype[0],ir2->wall_atomtype[0]);
cmp_int(fp,"inputrec->wall_atomtype[1]",-1,ir1->wall_atomtype[1],ir2->wall_atomtype[1]);
cmp_real(fp,"inputrec->wall_density[0]",-1,ir1->wall_density[0],ir2->wall_density[0],ftol,abstol);
cmp_real(fp,"inputrec->wall_density[1]",-1,ir1->wall_density[1],ir2->wall_density[1],ftol,abstol);
cmp_real(fp,"inputrec->wall_ewald_zfac",-1,ir1->wall_ewald_zfac,ir2->wall_ewald_zfac,ftol,abstol);
cmp_int(fp,"inputrec->ePull",-1,ir1->ePull,ir2->ePull);
if (ir1->ePull == ir2->ePull && ir1->ePull != epullNO)
cmp_pull(fp,ir1->pull,ir2->pull,ftol,abstol);
cmp_int(fp,"inputrec->eDisre",-1,ir1->eDisre,ir2->eDisre);
cmp_real(fp,"inputrec->dr_fc",-1,ir1->dr_fc,ir2->dr_fc,ftol,abstol);
cmp_int(fp,"inputrec->eDisreWeighting",-1,ir1->eDisreWeighting,ir2->eDisreWeighting);
cmp_int(fp,"inputrec->bDisreMixed",-1,ir1->bDisreMixed,ir2->bDisreMixed);
cmp_int(fp,"inputrec->nstdisreout",-1,ir1->nstdisreout,ir2->nstdisreout);
cmp_real(fp,"inputrec->dr_tau",-1,ir1->dr_tau,ir2->dr_tau,ftol,abstol);
cmp_real(fp,"inputrec->orires_fc",-1,ir1->orires_fc,ir2->orires_fc,ftol,abstol);
cmp_real(fp,"inputrec->orires_tau",-1,ir1->orires_tau,ir2->orires_tau,ftol,abstol);
cmp_int(fp,"inputrec->nstorireout",-1,ir1->nstorireout,ir2->nstorireout);
cmp_real(fp,"inputrec->dihre_fc",-1,ir1->dihre_fc,ir2->dihre_fc,ftol,abstol);
cmp_real(fp,"inputrec->em_stepsize",-1,ir1->em_stepsize,ir2->em_stepsize,ftol,abstol);
cmp_real(fp,"inputrec->em_tol",-1,ir1->em_tol,ir2->em_tol,ftol,abstol);
cmp_int(fp,"inputrec->niter",-1,ir1->niter,ir2->niter);
cmp_real(fp,"inputrec->fc_stepsize",-1,ir1->fc_stepsize,ir2->fc_stepsize,ftol,abstol);
cmp_int(fp,"inputrec->nstcgsteep",-1,ir1->nstcgsteep,ir2->nstcgsteep);
cmp_int(fp,"inputrec->nbfgscorr",0,ir1->nbfgscorr,ir2->nbfgscorr);
cmp_int(fp,"inputrec->eConstrAlg",-1,ir1->eConstrAlg,ir2->eConstrAlg);
cmp_int(fp,"inputrec->nProjOrder",-1,ir1->nProjOrder,ir2->nProjOrder);
cmp_real(fp,"inputrec->LincsWarnAngle",-1,ir1->LincsWarnAngle,ir2->LincsWarnAngle,ftol,abstol);
cmp_int(fp,"inputrec->nLincsIter",-1,ir1->nLincsIter,ir2->nLincsIter);
cmp_real(fp,"inputrec->bd_fric",-1,ir1->bd_fric,ir2->bd_fric,ftol,abstol);
cmp_int(fp,"inputrec->ld_seed",-1,ir1->ld_seed,ir2->ld_seed);
cmp_real(fp,"inputrec->cos_accel",-1,ir1->cos_accel,ir2->cos_accel,ftol,abstol);
cmp_rvec(fp,"inputrec->deform(a)",-1,ir1->deform[XX],ir2->deform[XX],ftol,abstol);
cmp_rvec(fp,"inputrec->deform(b)",-1,ir1->deform[YY],ir2->deform[YY],ftol,abstol);
cmp_rvec(fp,"inputrec->deform(c)",-1,ir1->deform[ZZ],ir2->deform[ZZ],ftol,abstol);
cmp_int(fp,"ir->adress->type" ,-1,ir1->adress->type,ir2->adress->type);
cmp_real(fp,"ir->adress->const_wf" ,-1,ir1->adress->const_wf,ir2->adress->const_wf,ftol,abstol);
cmp_real(fp,"ir->adress->ex_width" ,-1,ir1->adress->ex_width,ir2->adress->ex_width,ftol,abstol);
cmp_real(fp,"ir->adress->hy_width" ,-1,ir1->adress->hy_width,ir2->adress->hy_width,ftol,abstol);
cmp_int(fp,"ir->adress->icor" ,-1,ir1->adress->icor,ir2->adress->icor);
cmp_int(fp,"ir->adress->site" ,-1,ir1->adress->site,ir2->adress->site);
cmp_rvec(fp,"ir->adress->refs" ,-1,ir1->adress->refs,ir2->adress->refs,ftol,abstol);
cmp_rvec(fp,"ir->adress->refs_2" ,-1,ir1->adress->refs_2,ir2->adress->refs_2,ftol,abstol);
cmp_real(fp,"ir->adress->ex_forcecap", -1,ir1->adress->ex_forcecap,ir2->adress->ex_forcecap,ftol,abstol);
cmp_int(fp,"inputrec->userint1",-1,ir1->userint1,ir2->userint1);
cmp_int(fp,"inputrec->userint2",-1,ir1->userint2,ir2->userint2);
cmp_int(fp,"inputrec->userint3",-1,ir1->userint3,ir2->userint3);
cmp_int(fp,"inputrec->userint4",-1,ir1->userint4,ir2->userint4);
cmp_real(fp,"inputrec->userreal1",-1,ir1->userreal1,ir2->userreal1,ftol,abstol);
cmp_real(fp,"inputrec->userreal2",-1,ir1->userreal2,ir2->userreal2,ftol,abstol);
cmp_real(fp,"inputrec->userreal3",-1,ir1->userreal3,ir2->userreal3,ftol,abstol);
cmp_real(fp,"inputrec->userreal4",-1,ir1->userreal4,ir2->userreal4,ftol,abstol);
cmp_grpopts(fp,&(ir1->opts),&(ir2->opts),ftol,abstol);
cmp_cosines(fp,"ex",ir1->ex,ir2->ex,ftol,abstol);
cmp_cosines(fp,"et",ir1->et,ir2->et,ftol,abstol);
}
