-/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*-
+/*
+ * This file is part of the GROMACS molecular simulation package.
*
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- * This source code is part of
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- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
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+ * Copyright (c) 2012,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
-
+#include "gmxpre.h"
-#include "typedefs.h"
-#include "macros.h"
-#include "inputrec.h"
-#include "gmx_fatal.h"
+#include "gromacs/legacyheaders/typedefs.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/legacyheaders/inputrec.h"
+#include "gromacs/utility/fatalerror.h"
/* The minimum number of integration steps required for reasonably accurate
switch (etc)
{
- case etcNO:
- n = 0;
- break;
- case etcBERENDSEN:
- case etcYES:
- n = nstmin_berendsen_tcouple;
- break;
- case etcVRESCALE:
- /* V-rescale supports instantaneous rescaling */
- n = 0;
- break;
- case etcNOSEHOOVER:
- n = nstmin_harmonic;
- break;
- case etcANDERSEN:
- case etcANDERSENINTERVAL:
- n = 1;
- break;
- default:
- gmx_incons("Unknown etc value");
- n = 0;
+ case etcNO:
+ n = 0;
+ break;
+ case etcBERENDSEN:
+ case etcYES:
+ n = nstmin_berendsen_tcouple;
+ break;
+ case etcVRESCALE:
+ /* V-rescale supports instantaneous rescaling */
+ n = 0;
+ break;
+ case etcNOSEHOOVER:
+ n = nstmin_harmonic;
+ break;
+ case etcANDERSEN:
+ case etcANDERSENMASSIVE:
+ n = 1;
+ break;
+ default:
+ gmx_incons("Unknown etc value");
+ n = 0;
}
return n;
int ir_optimal_nsttcouple(const t_inputrec *ir)
{
- int nmin,nwanted,n;
+ int nmin, nwanted, n;
real tau_min;
int g;
tau_min = 1e20;
if (ir->etc != etcNO)
{
- for(g=0; g<ir->opts.ngtc; g++)
+ for (g = 0; g < ir->opts.ngtc; g++)
{
if (ir->opts.tau_t[g] > 0)
{
- tau_min = min(tau_min,ir->opts.tau_t[g]);
+ tau_min = min(tau_min, ir->opts.tau_t[g]);
}
}
}
switch (epc)
{
- case epcNO:
- n = 0;
- break;
- case etcBERENDSEN:
- case epcISOTROPIC:
- n = nstmin_berendsen_pcouple;
- break;
- case epcPARRINELLORAHMAN:
- case epcMTTK:
- n = nstmin_harmonic;
- break;
- default:
- gmx_incons("Unknown epc value");
- n = 0;
+ case epcNO:
+ n = 0;
+ break;
+ case etcBERENDSEN:
+ case epcISOTROPIC:
+ n = nstmin_berendsen_pcouple;
+ break;
+ case epcPARRINELLORAHMAN:
+ case epcMTTK:
+ n = nstmin_harmonic;
+ break;
+ default:
+ gmx_incons("Unknown epc value");
+ n = 0;
}
return n;
int ir_optimal_nstpcouple(const t_inputrec *ir)
{
- int nmin,nwanted,n;
+ int nmin, nwanted, n;
nmin = pcouple_min_integration_steps(ir->epc);
return n;
}
+
+gmx_bool ir_coulomb_switched(const t_inputrec *ir)
+{
+ return (ir->coulombtype == eelSWITCH ||
+ ir->coulombtype == eelSHIFT ||
+ ir->coulombtype == eelENCADSHIFT ||
+ ir->coulombtype == eelPMESWITCH ||
+ ir->coulombtype == eelPMEUSERSWITCH ||
+ ir->coulomb_modifier == eintmodPOTSWITCH ||
+ ir->coulomb_modifier == eintmodFORCESWITCH);
+}
+
+gmx_bool ir_coulomb_is_zero_at_cutoff(const t_inputrec *ir)
+{
+ return (ir->cutoff_scheme == ecutsVERLET ||
+ ir_coulomb_switched(ir) || ir->coulomb_modifier != eintmodNONE ||
+ ir->coulombtype == eelRF_ZERO);
+}
+
+gmx_bool ir_coulomb_might_be_zero_at_cutoff(const t_inputrec *ir)
+{
+ return (ir_coulomb_is_zero_at_cutoff(ir) || ir->coulombtype == eelUSER || ir->coulombtype == eelPMEUSER);
+}
+
+gmx_bool ir_vdw_switched(const t_inputrec *ir)
+{
+ return (ir->vdwtype == evdwSWITCH ||
+ ir->vdwtype == evdwSHIFT ||
+ ir->vdwtype == evdwENCADSHIFT ||
+ ir->vdw_modifier == eintmodPOTSWITCH ||
+ ir->vdw_modifier == eintmodFORCESWITCH);
+}
+
+gmx_bool ir_vdw_is_zero_at_cutoff(const t_inputrec *ir)
+{
+ return (ir->cutoff_scheme == ecutsVERLET ||
+ ir_vdw_switched(ir) || ir->vdw_modifier != eintmodNONE);
+}
+
+gmx_bool ir_vdw_might_be_zero_at_cutoff(const t_inputrec *ir)
+{
+ return (ir_vdw_is_zero_at_cutoff(ir) || ir->vdwtype == evdwUSER);
+}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff