- PR("x-compression-precision", ir->x_compression_precision);
- PR("fourierspacing", ir->fourier_spacing);
- 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-rtol-lj", ir->ewald_rtol_lj);
- PR("ewald-geometry", ir->ewald_geometry);
- PR("epsilon-surface", ir->epsilon_surface);
- PS("lj-pme-comb-rule", ELJPMECOMBNAMES(ir->ljpme_combination_rule));
- PS("ePBC", EPBC(ir->ePBC));
- PS("bPeriodicMols", EBOOL(ir->bPeriodicMols));
- PS("bContinuation", EBOOL(ir->bContinuation));
- PS("bShakeSOR", EBOOL(ir->bShakeSOR));
- PS("etc", ETCOUPLTYPE(ir->etc));
- PS("bPrintNHChains", EBOOL(ir->bPrintNHChains));
- PI("nsttcouple", ir->nsttcouple);
- 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_matrix(fp, indent, "compress", ir->compress, bMDPformat);
- PS("refcoord-scaling", EREFSCALINGTYPE(ir->refcoord_scaling));
- if (bMDPformat)
- {
- 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);
- }
- if (bMDPformat)
- {
- 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);
- }
+ /* Neighborsearching parameters */
+ PS("cutoff-scheme", ECUTSCHEME(ir->cutoff_scheme));
+ PI("nstlist", ir->nstlist);
+ PS("ns-type", ENS(ir->ns_type));
+ PS("pbc", EPBC(ir->ePBC));
+ PS("periodic-molecules", EBOOL(ir->bPeriodicMols));