version 1.1062 | version 1.1063 |
---|
| |
params.v[1] = v; | params.v[1] = v; |
} | } |
// END LA | // END LA |
| #ifndef NAMD_CUDA |
params.ff[0] = r->f[Results::nbond_virial]; | params.ff[0] = r->f[Results::nbond_virial]; |
params.ff[1] = r->f[Results::nbond_virial]; | params.ff[1] = r->f[Results::nbond_virial]; |
| #endif |
params.numAtoms[0] = numAtoms; | params.numAtoms[0] = numAtoms; |
params.numAtoms[1] = numAtoms; | params.numAtoms[1] = numAtoms; |
| |
| |
if (numAtoms) { | if (numAtoms) { |
if ( patch->flags.doFullElectrostatics ) | if ( patch->flags.doFullElectrostatics ) |
{ | { |
| #ifndef NAMD_CUDA |
params.fullf[0] = r->f[Results::slow_virial]; | params.fullf[0] = r->f[Results::slow_virial]; |
params.fullf[1] = r->f[Results::slow_virial]; | params.fullf[1] = r->f[Results::slow_virial]; |
| #endif |
if ( patch->flags.doMolly ) { | if ( patch->flags.doMolly ) { |
if ( doEnergy ) calcSelfEnergy(¶ms); | if ( doEnergy ) calcSelfEnergy(¶ms); |
else calcSelf(¶ms); | else calcSelf(¶ms); |