/* -*- mode: c; tab-width: 4; indent-tabs-mode: nil; c-basic-offset: 4; c-file-style: "stroustrup"; -*- */
/*
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* This source code is part of
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+ *
* G R O M A C S
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* GROningen MAchine for Chemical Simulations
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+ *
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team,
* check out http://www.gromacs.org for more information.
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+
* This program is free software; you can redistribute it and/or
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* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
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* For more info, check our website at http://www.gromacs.org
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* And Hey:
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*/
#include "smalloc.h"
#include "gmx_fatal.h"
-static gmx_bool ip_pert(int ftype,const t_iparams *ip)
+static gmx_bool ip_pert(int ftype, const t_iparams *ip)
{
gmx_bool bPert;
- int i;
+ int i;
if (NRFPB(ftype) == 0)
{
switch (ftype)
{
- case F_BONDS:
- case F_G96BONDS:
- case F_HARMONIC:
- case F_ANGLES:
- case F_G96ANGLES:
- case F_IDIHS:
- bPert = (ip->harmonic.rA != ip->harmonic.rB ||
- ip->harmonic.krA != ip->harmonic.krB);
- break;
- case F_MORSE:
- bPert = (ip->morse.b0A != ip->morse.b0B ||
- ip->morse.cbA != ip->morse.cbB ||
- ip->morse.betaA != ip->morse.betaB);
- break;
- case F_RESTRBONDS:
- bPert = (ip->restraint.lowA != ip->restraint.lowB ||
- ip->restraint.up1A != ip->restraint.up1B ||
- ip->restraint.up2A != ip->restraint.up2B ||
- ip->restraint.kA != ip->restraint.kB);
- break;
- case F_PDIHS:
- case F_PIDIHS:
- case F_ANGRES:
- case F_ANGRESZ:
- bPert = (ip->pdihs.phiA != ip->pdihs.phiB ||
- ip->pdihs.cpA != ip->pdihs.cpB);
- break;
- case F_RBDIHS:
- bPert = FALSE;
- for(i=0; i<NR_RBDIHS; i++)
- {
- if (ip->rbdihs.rbcA[i] != ip->rbdihs.rbcB[i])
+ case F_BONDS:
+ case F_G96BONDS:
+ case F_HARMONIC:
+ case F_ANGLES:
+ case F_G96ANGLES:
+ case F_IDIHS:
+ bPert = (ip->harmonic.rA != ip->harmonic.rB ||
+ ip->harmonic.krA != ip->harmonic.krB);
+ break;
+ case F_MORSE:
+ bPert = (ip->morse.b0A != ip->morse.b0B ||
+ ip->morse.cbA != ip->morse.cbB ||
+ ip->morse.betaA != ip->morse.betaB);
+ break;
+ case F_RESTRBONDS:
+ bPert = (ip->restraint.lowA != ip->restraint.lowB ||
+ ip->restraint.up1A != ip->restraint.up1B ||
+ ip->restraint.up2A != ip->restraint.up2B ||
+ ip->restraint.kA != ip->restraint.kB);
+ break;
+ case F_PDIHS:
+ case F_PIDIHS:
+ case F_ANGRES:
+ case F_ANGRESZ:
+ bPert = (ip->pdihs.phiA != ip->pdihs.phiB ||
+ ip->pdihs.cpA != ip->pdihs.cpB);
+ break;
+ case F_RBDIHS:
+ bPert = FALSE;
+ for (i = 0; i < NR_RBDIHS; i++)
{
- bPert = TRUE;
+ if (ip->rbdihs.rbcA[i] != ip->rbdihs.rbcB[i])
+ {
+ bPert = TRUE;
+ }
}
- }
- break;
- case F_TABBONDS:
- case F_TABBONDSNC:
- case F_TABANGLES:
- case F_TABDIHS:
- bPert = (ip->tab.kA != ip->tab.kB);
- break;
- case F_POSRES:
- bPert = FALSE;
- for(i=0; i<DIM; i++)
- {
- if (ip->posres.pos0A[i] != ip->posres.pos0B[i] ||
- ip->posres.fcA[i] != ip->posres.fcB[i])
+ break;
+ case F_TABBONDS:
+ case F_TABBONDSNC:
+ case F_TABANGLES:
+ case F_TABDIHS:
+ bPert = (ip->tab.kA != ip->tab.kB);
+ break;
+ case F_POSRES:
+ bPert = FALSE;
+ for (i = 0; i < DIM; i++)
{
- bPert = TRUE;
+ if (ip->posres.pos0A[i] != ip->posres.pos0B[i] ||
+ ip->posres.fcA[i] != ip->posres.fcB[i])
+ {
+ bPert = TRUE;
+ }
}
- }
- break;
- case F_DIHRES:
- bPert = ((ip->dihres.phiA != ip->dihres.phiB) ||
- (ip->dihres.dphiA != ip->dihres.dphiB) ||
- (ip->dihres.kfacA != ip->dihres.kfacB));
- break;
- case F_LJ14:
- bPert = (ip->lj14.c6A != ip->lj14.c6B ||
- ip->lj14.c12A != ip->lj14.c12B);
- break;
- case F_CMAP:
- bPert = FALSE;
- break;
- default:
- bPert = FALSE;
- gmx_fatal(FARGS,"Function type %s not implemented in ip_pert",
- interaction_function[ftype].longname);
+ break;
+ case F_DIHRES:
+ bPert = ((ip->dihres.phiA != ip->dihres.phiB) ||
+ (ip->dihres.dphiA != ip->dihres.dphiB) ||
+ (ip->dihres.kfacA != ip->dihres.kfacB));
+ break;
+ case F_LJ14:
+ bPert = (ip->lj14.c6A != ip->lj14.c6B ||
+ ip->lj14.c12A != ip->lj14.c12B);
+ break;
+ case F_CMAP:
+ bPert = FALSE;
+ break;
+ default:
+ bPert = FALSE;
+ gmx_fatal(FARGS, "Function type %s not implemented in ip_pert",
+ interaction_function[ftype].longname);
}
return bPert;
}
-static gmx_bool ip_q_pert(int ftype,const t_iatom *ia,
- const t_iparams *ip,const real *qA,const real *qB)
+static gmx_bool ip_q_pert(int ftype, const t_iatom *ia,
+ const t_iparams *ip, const real *qA, const real *qB)
{
/* 1-4 interactions do not have the charges stored in the iparams list,
* so we need a separate check for those.
*/
- return (ip_pert(ftype,ip+ia[0]) ||
+ return (ip_pert(ftype, ip+ia[0]) ||
(ftype == F_LJ14 && (qA[ia[1]] != qB[ia[1]] ||
qA[ia[2]] != qB[ia[2]])));
}
gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t *mtop)
{
const gmx_ffparams_t *ffparams;
- int i,ftype;
- int mb;
- t_atom *atom;
- t_ilist *il;
- t_iatom *ia;
- gmx_bool bPert;
+ int i, ftype;
+ int mb;
+ t_atom *atom;
+ t_ilist *il;
+ t_iatom *ia;
+ gmx_bool bPert;
ffparams = &mtop->ffparams;
-
+
/* Loop over all the function types and compare the A/B parameters */
bPert = FALSE;
- for(i=0; i<ffparams->ntypes; i++)
+ for (i = 0; i < ffparams->ntypes; i++)
{
ftype = ffparams->functype[i];
if (interaction_function[ftype].flags & IF_BOND)
{
- if (ip_pert(ftype,&ffparams->iparams[i]))
+ if (ip_pert(ftype, &ffparams->iparams[i]))
{
bPert = TRUE;
}
}
/* Check perturbed charges for 1-4 interactions */
- for(mb=0; mb<mtop->nmolblock; mb++)
+ for (mb = 0; mb < mtop->nmolblock; mb++)
{
atom = mtop->moltype[mtop->molblock[mb].type].atoms.atom;
il = &mtop->moltype[mtop->molblock[mb].type].ilist[F_LJ14];
ia = il->iatoms;
- for(i=0; i<il->nr; i+=3)
+ for (i = 0; i < il->nr; i += 3)
{
if (atom[ia[i+1]].q != atom[ia[i+1]].qB ||
atom[ia[i+2]].q != atom[ia[i+2]].qB)
return (bPert ? ilsortFE_UNSORTED : ilsortNO_FE);
}
-void gmx_sort_ilist_fe(t_idef *idef,const real *qA,const real *qB)
+void gmx_sort_ilist_fe(t_idef *idef, const real *qA, const real *qB)
{
- int ftype,nral,i,ic,ib,a;
+ int ftype, nral, i, ic, ib, a;
t_iparams *iparams;
- t_ilist *ilist;
- t_iatom *iatoms;
- gmx_bool bPert;
- t_iatom *iabuf;
- int iabuf_nalloc;
+ t_ilist *ilist;
+ t_iatom *iatoms;
+ gmx_bool bPert;
+ t_iatom *iabuf;
+ int iabuf_nalloc;
if (qB == NULL)
{
iabuf_nalloc = 0;
iabuf = NULL;
-
+
iparams = idef->iparams;
- for(ftype=0; ftype<F_NRE; ftype++)
+ for (ftype = 0; ftype < F_NRE; ftype++)
{
if (interaction_function[ftype].flags & IF_BOND)
{
- ilist = &idef->il[ftype];
+ ilist = &idef->il[ftype];
iatoms = ilist->iatoms;
- nral = NRAL(ftype);
- ic = 0;
- ib = 0;
- i = 0;
+ nral = NRAL(ftype);
+ ic = 0;
+ ib = 0;
+ i = 0;
while (i < ilist->nr)
{
/* Check if this interaction is perturbed */
- if (ip_q_pert(ftype,iatoms+i,iparams,qA,qB))
+ if (ip_q_pert(ftype, iatoms+i, iparams, qA, qB))
{
/* Copy to the perturbed buffer */
if (ib + 1 + nral > iabuf_nalloc)
{
iabuf_nalloc = over_alloc_large(ib+1+nral);
- srenew(iabuf,iabuf_nalloc);
+ srenew(iabuf, iabuf_nalloc);
}
- for(a=0; a<1+nral; a++)
+ for (a = 0; a < 1+nral; a++)
{
iabuf[ib++] = iatoms[i++];
}
else
{
/* Copy in place */
- for(a=0; a<1+nral; a++)
+ for (a = 0; a < 1+nral; a++)
{
iatoms[ic++] = iatoms[i++];
}
}
/* Now we now the number of non-perturbed interactions */
ilist->nr_nonperturbed = ic;
-
+
/* Copy the buffer with perturbed interactions to the ilist */
- for(a=0; a<ib; a++)
+ for (a = 0; a < ib; a++)
{
iatoms[ic++] = iabuf[a];
}
if (debug)
{
- fprintf(debug,"%s non-pert %d pert %d\n",
+ fprintf(debug, "%s non-pert %d pert %d\n",
interaction_function[ftype].longname,
ilist->nr_nonperturbed,
ilist->nr-ilist->nr_nonperturbed);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff