*
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* Copyright (c) 2001-2008, The GROMACS development team.
- * Copyright (c) 2013,2014,2015,2017,2018, by the GROMACS development team, led by
+ * Copyright (c) 2013,2014,2015,2017,2018,2019, by the GROMACS development team, led by
* Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
* and including many others, as listed in the AUTHORS file in the
* top-level source directory and at http://www.gromacs.org.
#include "gromacs/utility/fatalerror.h"
#include "gromacs/utility/smalloc.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;
case F_ANGLES:
case F_G96ANGLES:
case F_IDIHS:
- bPert = (ip->harmonic.rA != ip->harmonic.rB ||
- ip->harmonic.krA != ip->harmonic.krB);
+ 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);
+ 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);
+ 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_UREY_BRADLEY:
- bPert = (ip->u_b.thetaA != ip->u_b.thetaB ||
- ip->u_b.kthetaA != ip->u_b.kthetaB ||
- ip->u_b.r13A != ip->u_b.r13B ||
- ip->u_b.kUBA != ip->u_b.kUBB);
+ bPert = (ip->u_b.thetaA != ip->u_b.thetaB || ip->u_b.kthetaA != ip->u_b.kthetaB
+ || ip->u_b.r13A != ip->u_b.r13B || ip->u_b.kUBA != ip->u_b.kUBB);
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);
+ bPert = (ip->pdihs.phiA != ip->pdihs.phiB || ip->pdihs.cpA != ip->pdihs.cpB);
break;
case F_RBDIHS:
bPert = FALSE;
case F_TABBONDS:
case F_TABBONDSNC:
case F_TABANGLES:
- case F_TABDIHS:
- bPert = (ip->tab.kA != ip->tab.kB);
- break;
+ 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])
+ 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));
+ 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;
+ bPert = (ip->lj14.c6A != ip->lj14.c6B || ip->lj14.c12A != ip->lj14.c12B);
break;
+ case F_CMAP: bPert = FALSE; break;
case F_RESTRANGLES:
case F_RESTRDIHS:
case F_CBTDIHS:
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]) ||
- (ftype == F_LJ14 && (qA[ia[1]] != qB[ia[1]] ||
- qA[ia[2]] != qB[ia[2]])));
+ 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)
+gmx_bool gmx_mtop_bondeds_free_energy(const gmx_mtop_t* mtop)
{
- const gmx_ffparams_t *ffparams = &mtop->ffparams;
+ const gmx_ffparams_t* ffparams = &mtop->ffparams;
/* Loop over all the function types and compare the A/B parameters */
gmx_bool bPert = FALSE;
}
/* Check perturbed charges for 1-4 interactions */
- for (const gmx_molblock_t &molb : mtop->molblock)
+ for (const gmx_molblock_t& molb : mtop->molblock)
{
- const t_atom *atom = mtop->moltype[molb.type].atoms.atom;
- const InteractionList &il = mtop->moltype[molb.type].ilist[F_LJ14];
- gmx::ArrayRef<const int> ia = il.iatoms;
+ const t_atom* atom = mtop->moltype[molb.type].atoms.atom;
+ const InteractionList& il = mtop->moltype[molb.type].ilist[F_LJ14];
+ gmx::ArrayRef<const int> ia = il.iatoms;
for (int i = 0; i < il.size(); i += 3)
{
- if (atom[ia[i+1]].q != atom[ia[i+1]].qB ||
- atom[ia[i+2]].q != atom[ia[i+2]].qB)
+ if (atom[ia[i + 1]].q != atom[ia[i + 1]].qB || atom[ia[i + 2]].q != atom[ia[i + 2]].qB)
{
bPert = TRUE;
}
return bPert;
}
-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;
- t_ilist *ilist;
- t_iatom *iatoms;
- t_iatom *iabuf;
- int iabuf_nalloc;
+ int ftype, nral, i, ic, ib, a;
+ t_ilist* ilist;
+ t_iatom* iatoms;
+ t_iatom* iabuf;
+ int iabuf_nalloc;
if (qB == nullptr)
{
iabuf_nalloc = 0;
iabuf = nullptr;
- const t_iparams *iparams = idef->iparams;
+ const t_iparams* iparams = idef->iparams;
for (ftype = 0; ftype < F_NRE; ftype++)
{
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);
+ iabuf_nalloc = over_alloc_large(ib + 1 + nral);
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++];
}
if (debug)
{
- fprintf(debug, "%s non-pert %d pert %d\n",
- interaction_function[ftype].longname,
- ilist->nr_nonperturbed,
- ilist->nr-ilist->nr_nonperturbed);
+ 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