void DCFreeHedron::SetBondLengthOld(TrialMol& oldMol)
{
for(uint i = 0; i < hed.NumBond(); ++i) {
bondLengthOld[i] = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Bonded(i)));
}
anchorBondOld = sqrt(oldMol.OldDistSq(hed.Focus(), hed.Prev()));
}
void DCHedron::IncorporateOld(TrialMol& oldMol, uint molIndex)
{
bendEnergy = 0.0;
oneThree = 0.0;
const Forcefield& ff = data->ff;
for (uint b = 0; b < nBonds; ++b) {
oldMol.OldThetaAndPhi(bonded[b], focus, theta[b], phi[b]);
double thetaEnergy = data->ff.angles->Calc(angleKinds[b][b], theta[b]);
double distSq = oldMol.OldDistSq(prev, bonded[b]);
double nonbondedEn =
data->calc.IntraEnergy_1_3(distSq, prev, bonded[b], molIndex);
thetaWeight[b] += exp(-1 * data->ff.beta * (thetaEnergy + nonbondedEn));
bendEnergy += thetaEnergy;
oneThree += nonbondedEn;
if (b != 0) {
double phiEnergy = 0.0;
nonbondedEn = 0.0;
phiWeight[b] = 0.0;
for (uint c = 0; c < b; ++c) {
double cosTerm = cos(theta[b]) * cos(theta[c]);
double sinTerm = sin(theta[b]) * sin(theta[c]);
double bfcTheta = acos(sinTerm * cos(phi[b] - phi[c]) +
cosTerm);
double distSq = oldMol.OldDistSq(bonded[c], bonded[b]);
nonbondedEn += data->calc.IntraEnergy_1_3(distSq, bonded[c],
bonded[b], molIndex);
phiEnergy += ff.angles->Calc(angleKinds[b][c], bfcTheta);
}
phiWeight[b] = exp(-ff.beta * (phiEnergy + nonbondedEn));
bendEnergy += phiEnergy;
oneThree += nonbondedEn;
}
}
}