void DCHedron::IncorporateOld(TrialMol& oldMol)
{
bendEnergy = 0;
const Forcefield& ff = data->ff;
for (uint b = 0; b < nBonds; ++b)
{
oldMol.OldThetaAndPhi(bonded[b], focus, theta[b], phi[b]);
double thetaEnergy = ff.angles->Calc(angleKinds[b][b], theta[b]);
thetaWeight[b] += exp(-ff.beta * thetaEnergy);
bendEnergy += thetaEnergy;
if (b!=0)
{
double phiEnergy = 0;
phiWeight[b] = 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);
phiEnergy += ff.angles->Calc(angleKinds[b][c], bfcTheta);
}
phiWeight[b] = exp(-ff.beta * phiEnergy);
bendEnergy += phiEnergy;
}
}
}
void DCLinkNoDih::IncorporateOld(TrialMol& oldMol)
{
double dummy;
oldMol.OldThetaAndPhi(atom, focus, theta, dummy);
const Forcefield& ff = data->ff;
bendEnergy = ff.angles->Calc(angleKind, theta);
bendWeight += exp(-ff.beta * bendEnergy);
}
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;
}
}
}