version 1.1068 | version 1.1069 |
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| |
params.v[1] = v[b]; | params.v[1] = v[b]; |
} | } |
// END LA | // END LA |
params.ff[0] = r[a]->f[Results::nbond]; | params.ff[0] = r[a]->f[Results::nbond_virial]; |
params.ff[1] = r[b]->f[Results::nbond]; | params.ff[1] = r[b]->f[Results::nbond_virial]; |
params.numAtoms[0] = numAtoms[a]; | params.numAtoms[0] = numAtoms[a]; |
params.numAtoms[1] = numAtoms[b]; | params.numAtoms[1] = numAtoms[b]; |
params.step = patch[0]->flags.step; | params.step = patch[0]->flags.step; |
| |
//force calculation calls | //force calculation calls |
if ( patch[0]->flags.doFullElectrostatics ) | if ( patch[0]->flags.doFullElectrostatics ) |
{ | { |
params.fullf[0] = r[a]->f[Results::slow]; | params.fullf[0] = r[a]->f[Results::slow_virial]; |
params.fullf[1] = r[b]->f[Results::slow]; | params.fullf[1] = r[b]->f[Results::slow_virial]; |
if ( patch[0]->flags.doMolly ) { | if ( patch[0]->flags.doMolly ) { |
if ( doEnergy ) | if ( doEnergy ) |
calcPairEnergy(¶ms); | calcPairEnergy(¶ms); |