static gmx_bool ip_pert(int ftype, const t_iparams *ip)
{
gmx_bool bPert;
int i;
if (NRFPB(ftype) == 0)
{
return FALSE;
}
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])
{
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])
{
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);
}
return bPert;
}
static bool ip_pert(int ftype,t_iparams *ip)
{
bool bPert;
int i;
if (NRFPB(ftype) == 0)
{
return FALSE;
}
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_PDIHS:
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])
{
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])
{
bPert = TRUE;
}
}
break;
case F_LJ14:
bPert = (ip->lj14.c6A != ip->lj14.c6B ||
ip->lj14.c12A != ip->lj14.c12B);
break;
default:
bPert = FALSE;
gmx_fatal(FARGS,"Function type %s not implemented in ip_pert",
interaction_function[ftype].longname);
}
return bPert;
}