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Commit 62cc2344 authored by Andy Simmonett's avatar Andy Simmonett
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Added Cartesian field-like OPT dipole response gradients to the PME routine.

parent 52bd072b
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plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
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......@@ -1852,7 +1852,6 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostatic(const vector<Mu
RealOpenMM prefac = (_electric/_dielectric);
for (int i = 0; i < _numParticles; i++) {
// Compute the µ(m) T µ(n) force contributions here
RealOpenMM tmp[3] = {0.0, 0.0, 0.0};
for(int l = 0; l < _maxPTOrder-1; ++l) {
inducedDipole[0] = _ptDipoleD[l][i][0];
inducedDipole[1] = _ptDipoleD[l][i][1];
......@@ -1863,9 +1862,6 @@ RealOpenMM AmoebaReferenceMultipoleForce::calculateElectrostatic(const vector<Mu
for(int m = 0; m < _maxPTOrder-1-l; ++m) {
RealOpenMM p = _OPTPartCoefficients[l+m+1];
if(std::fabs(p) < 1e-6) continue;
tmp[0] = 0;
tmp[1] = 0;
tmp[2] = 0;
for (int k = 0; k < 3; k++) {
int j1 = deriv1[k+1];
int j2 = deriv2[k+1];
......@@ -6190,10 +6186,15 @@ void AmoebaReferencePmeMultipoleForce::calculateDirectInducedDipolePairIxns(cons
alsq2n *= alsq2;
RealOpenMM bn2 = (3.0*bn1+alsq2n*exp2a)/r2;
alsq2n *= alsq2;
RealOpenMM bn3 = (5.0*bn2+alsq2n*exp2a)/r2;
// compute the error function scaled and unscaled terms
RealOpenMM scale3 = 1.0;
RealOpenMM scale5 = 1.0;
RealOpenMM scale7 = 1.0;
RealOpenMM damp = particleI.dampingFactor*particleJ.dampingFactor;
if (damp != 0.0) {
......@@ -6206,24 +6207,73 @@ void AmoebaReferencePmeMultipoleForce::calculateDirectInducedDipolePairIxns(cons
RealOpenMM expdamp = expf(damp);
scale3 = 1.0 - expdamp;
scale5 = 1.0 - expdamp*(1.0-damp);
scale7 = 1.0 - (1.0 - damp + (0.6*damp*damp))*expdamp;
}
}
RealOpenMM dsc3 = uscale*scale3;
RealOpenMM dsc5 = uscale*scale5;
RealOpenMM dsc7 = uscale*scale7;
RealOpenMM r3 = (r*r2);
RealOpenMM r5 = (r3*r2);
RealOpenMM r7 = (r5*r2);
RealOpenMM rr3 = (1.0-dsc3)/r3;
RealOpenMM rr5 = 3.0*(1.0-dsc5)/r5;
RealOpenMM rr7 = 15.0*(1.0-dsc7)/r7;
RealOpenMM preFactor1 = rr3 - bn1;
RealOpenMM preFactor2 = bn2 - rr5;
RealOpenMM preFactor3 = bn3 - rr7;
for (unsigned int ii = 0; ii < updateInducedDipoleFields.size(); ii++) {
calculateDirectInducedDipolePairIxn(particleI.particleIndex, particleJ.particleIndex, preFactor1, preFactor2, deltaR,
*updateInducedDipoleFields[ii].inducedDipoles,
updateInducedDipoleFields[ii].inducedDipoleField);
}
if (getPolarizationType() == AmoebaReferenceMultipoleForce::OPT){
// Compute and store the field gradient for later use.
RealOpenMM dx = deltaR[0];
RealOpenMM dy = deltaR[1];
RealOpenMM dz = deltaR[2];
OpenMM::RealVec &dipolesI = (*updateInducedDipoleFields[ii].inducedDipoles)[particleI.particleIndex];
RealOpenMM xDipole = dipolesI[0];
RealOpenMM yDipole = dipolesI[1];
RealOpenMM zDipole = dipolesI[2];
RealOpenMM muDotR = xDipole*dx + yDipole*dy + zDipole*dz;
RealOpenMM Exx = muDotR*dx*dx*preFactor3 - (2.0*xDipole*dx + muDotR)*preFactor2;
RealOpenMM Eyy = muDotR*dy*dy*preFactor3 - (2.0*yDipole*dy + muDotR)*preFactor2;
RealOpenMM Ezz = muDotR*dz*dz*preFactor3 - (2.0*zDipole*dz + muDotR)*preFactor2;
RealOpenMM Exy = muDotR*dx*dy*preFactor3 - (xDipole*dy + yDipole*dx)*preFactor2;
RealOpenMM Exz = muDotR*dx*dz*preFactor3 - (xDipole*dz + zDipole*dx)*preFactor2;
RealOpenMM Eyz = muDotR*dy*dz*preFactor3 - (yDipole*dz + zDipole*dy)*preFactor2;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][0] -= Exx;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][1] -= Eyy;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][2] -= Ezz;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][3] -= Exy;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][4] -= Exz;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleJ.particleIndex][5] -= Eyz;
OpenMM::RealVec &dipolesJ = (*updateInducedDipoleFields[ii].inducedDipoles)[particleJ.particleIndex];
xDipole = dipolesJ[0];
yDipole = dipolesJ[1];
zDipole = dipolesJ[2];
muDotR = xDipole*dx + yDipole*dy + zDipole*dz;
Exx = muDotR*dx*dx*preFactor3 - (2.0*xDipole*dx + muDotR)*preFactor2;
Eyy = muDotR*dy*dy*preFactor3 - (2.0*yDipole*dy + muDotR)*preFactor2;
Ezz = muDotR*dz*dz*preFactor3 - (2.0*zDipole*dz + muDotR)*preFactor2;
Exy = muDotR*dx*dy*preFactor3 - (xDipole*dy + yDipole*dx)*preFactor2;
Exz = muDotR*dx*dz*preFactor3 - (xDipole*dz + zDipole*dx)*preFactor2;
Eyz = muDotR*dy*dz*preFactor3 - (yDipole*dz + zDipole*dy)*preFactor2;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][0] += Exx;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][1] += Eyy;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][2] += Ezz;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][3] += Exy;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][4] += Exz;
updateInducedDipoleFields[ii].inducedDipoleFieldGradient[particleI.particleIndex][5] += Eyz;
}
}
}
RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeSelfEnergy(const vector<MultipoleParticleData>& particleData) const
......@@ -6639,70 +6689,7 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
RealOpenMM iEJY = qiUinpJ[0]*Vjip[1] + qiUindJ[0]*Vjid[1] - qiUinpJ[1]*Vjip[0] - qiUindJ[1]*Vjid[0];
// Add in the induced-induced terms, if needed.
if(getPolarizationType() == AmoebaReferenceMultipoleForce::OPT){
std::vector<RealVec> qiPTUinpI, qiPTUinpJ, qiPTUindI, qiPTUindJ;
for(int o = 0; o < _maxPTOrder-1; ++o){
// Rotate the PT dipole components to the QI frame
qiPTUindI.push_back(RealVec( inducedDipoleRotationMatrix[0][0]*_ptDipoleD[o][iIndex][0]
+ inducedDipoleRotationMatrix[0][1]*_ptDipoleD[o][iIndex][1]
+ inducedDipoleRotationMatrix[0][2]*_ptDipoleD[o][iIndex][2],
inducedDipoleRotationMatrix[1][0]*_ptDipoleD[o][iIndex][0]
+ inducedDipoleRotationMatrix[1][1]*_ptDipoleD[o][iIndex][1]
+ inducedDipoleRotationMatrix[1][2]*_ptDipoleD[o][iIndex][2],
inducedDipoleRotationMatrix[2][0]*_ptDipoleD[o][iIndex][0]
+ inducedDipoleRotationMatrix[2][1]*_ptDipoleD[o][iIndex][1]
+ inducedDipoleRotationMatrix[2][2]*_ptDipoleD[o][iIndex][2] ));
qiPTUindJ.push_back(RealVec( inducedDipoleRotationMatrix[0][0]*_ptDipoleD[o][jIndex][0]
+ inducedDipoleRotationMatrix[0][1]*_ptDipoleD[o][jIndex][1]
+ inducedDipoleRotationMatrix[0][2]*_ptDipoleD[o][jIndex][2],
inducedDipoleRotationMatrix[1][0]*_ptDipoleD[o][jIndex][0]
+ inducedDipoleRotationMatrix[1][1]*_ptDipoleD[o][jIndex][1]
+ inducedDipoleRotationMatrix[1][2]*_ptDipoleD[o][jIndex][2],
inducedDipoleRotationMatrix[2][0]*_ptDipoleD[o][jIndex][0]
+ inducedDipoleRotationMatrix[2][1]*_ptDipoleD[o][jIndex][1]
+ inducedDipoleRotationMatrix[2][2]*_ptDipoleD[o][jIndex][2] ));
qiPTUinpI.push_back(RealVec( inducedDipoleRotationMatrix[0][0]*_ptDipoleP[o][iIndex][0]
+ inducedDipoleRotationMatrix[0][1]*_ptDipoleP[o][iIndex][1]
+ inducedDipoleRotationMatrix[0][2]*_ptDipoleP[o][iIndex][2],
inducedDipoleRotationMatrix[1][0]*_ptDipoleP[o][iIndex][0]
+ inducedDipoleRotationMatrix[1][1]*_ptDipoleP[o][iIndex][1]
+ inducedDipoleRotationMatrix[1][2]*_ptDipoleP[o][iIndex][2],
inducedDipoleRotationMatrix[2][0]*_ptDipoleP[o][iIndex][0]
+ inducedDipoleRotationMatrix[2][1]*_ptDipoleP[o][iIndex][1]
+ inducedDipoleRotationMatrix[2][2]*_ptDipoleP[o][iIndex][2] ));
qiPTUinpJ.push_back(RealVec( inducedDipoleRotationMatrix[0][0]*_ptDipoleP[o][jIndex][0]
+ inducedDipoleRotationMatrix[0][1]*_ptDipoleP[o][jIndex][1]
+ inducedDipoleRotationMatrix[0][2]*_ptDipoleP[o][jIndex][2],
inducedDipoleRotationMatrix[1][0]*_ptDipoleP[o][jIndex][0]
+ inducedDipoleRotationMatrix[1][1]*_ptDipoleP[o][jIndex][1]
+ inducedDipoleRotationMatrix[1][2]*_ptDipoleP[o][jIndex][2],
inducedDipoleRotationMatrix[2][0]*_ptDipoleP[o][jIndex][0]
+ inducedDipoleRotationMatrix[2][1]*_ptDipoleP[o][jIndex][1]
+ inducedDipoleRotationMatrix[2][2]*_ptDipoleP[o][jIndex][2] ));
}
RealOpenMM e0 = -fourThirds*rInvVec[3]*(3.0*(uScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
RealOpenMM d0 = 2.0*rInvVec[4]*(6.0*(uScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X);
RealOpenMM e1 = 2.0*rInvVec[3]*(uScale*thole_d1 + bVec[3] - twoThirds*alphaRVec[3]*X);
RealOpenMM d1 = -6.0*rInvVec[4]*(uScale*dthole_d1 + bVec[3]);
for(int o = 0; o < _maxPTOrder; ++o){
RealOpenMM p = _OPTPartCoefficients[o];
for(int l = 0; l < o; ++l){
int m = o - l - 1;
iEIX += p*(qiPTUinpI[l][2]*e0*qiPTUindJ[m][0] + qiPTUindI[l][2]*e0*qiPTUinpJ[m][0]
- qiPTUinpI[l][0]*e1*qiPTUindJ[m][2] - qiPTUindI[l][0]*e1*qiPTUinpJ[m][2]);
iEJX += p*(qiPTUinpJ[l][2]*e0*qiPTUindI[m][0] + qiPTUindJ[l][2]*e0*qiPTUinpI[m][0]
- qiPTUinpJ[l][0]*e1*qiPTUindI[m][2] - qiPTUindJ[l][0]*e1*qiPTUinpI[m][2]);
iEIY += p*(qiPTUinpI[l][0]*e1*qiPTUindJ[m][1] + qiPTUindI[l][0]*e1*qiPTUinpJ[m][1]
- qiPTUinpI[l][1]*e0*qiPTUindJ[m][0] - qiPTUindI[l][1]*e0*qiPTUinpJ[m][0]);
iEJY += p*(qiPTUinpJ[l][0]*e1*qiPTUindI[m][1] + qiPTUindJ[l][0]*e1*qiPTUinpI[m][1]
- qiPTUinpJ[l][1]*e0*qiPTUindI[m][0] - qiPTUindJ[l][1]*e0*qiPTUinpI[m][0]);
fIZ += p*(qiPTUinpI[l][0]*d0*qiPTUindJ[m][0] + qiPTUindI[l][0]*d0*qiPTUinpJ[m][0]
+ qiPTUinpI[l][1]*d1*qiPTUindJ[m][1] + qiPTUindI[l][1]*d1*qiPTUinpJ[m][1]
+ qiPTUinpI[l][2]*d1*qiPTUindJ[m][2] + qiPTUindI[l][2]*d1*qiPTUinpJ[m][2]);
}
}
} else if(getPolarizationType() == AmoebaReferenceMultipoleForce::Mutual) {
if(getPolarizationType() == AmoebaReferenceMultipoleForce::Mutual) {
// Uind-Uind terms (m=0)
RealOpenMM eCoef = -fourThirds*rInvVec[3]*(3.0*(uScale*thole_d0 + bVec[3]) + alphaRVec[3]*X);
RealOpenMM dCoef = rInvVec[4]*(6.0*(uScale*dthole_d0 + bVec[3]) + 4.0*alphaRVec[5]*X);
......@@ -6751,6 +6738,9 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculatePmeDirectElectrostaticPair
RealOpenMM AmoebaReferencePmeMultipoleForce::calculateElectrostatic(const vector<MultipoleParticleData>& particleData,
vector<RealVec>& torques, vector<RealVec>& forces)
{
const int deriv1[] = {1, 4, 7, 8, 10, 15, 17, 13, 14, 19};
const int deriv2[] = {2, 7, 5, 9, 13, 11, 18, 15, 19, 16};
const int deriv3[] = {3, 8, 9, 6, 14, 16, 12, 19, 17, 18};
RealOpenMM energy = 0.0;
vector<RealOpenMM> scaleFactors(LAST_SCALE_TYPE_INDEX);
......@@ -6776,6 +6766,34 @@ RealOpenMM AmoebaReferencePmeMultipoleForce::calculateElectrostatic(const vector
}
}
}
if (getPolarizationType() == AmoebaReferenceMultipoleForce::OPT){
RealOpenMM inducedDipole[3];
RealOpenMM inducedDipolePolar[3];
RealOpenMM prefac = (_electric/_dielectric);
for (int i = 0; i < _numParticles; i++) {
// Compute the µ(m) T µ(n) force contributions here
for(int l = 0; l < _maxPTOrder-1; ++l) {
inducedDipole[0] = _ptDipoleD[l][i][0];
inducedDipole[1] = _ptDipoleD[l][i][1];
inducedDipole[2] = _ptDipoleD[l][i][2];
inducedDipolePolar[0] = _ptDipoleP[l][i][0];
inducedDipolePolar[1] = _ptDipoleP[l][i][1];
inducedDipolePolar[2] = _ptDipoleP[l][i][2];
for(int m = 0; m < _maxPTOrder-1-l; ++m) {
RealOpenMM p = _OPTPartCoefficients[l+m+1];
if(std::fabs(p) < 1e-6) continue;
for (int k = 0; k < 3; k++) {
int j1 = deriv1[k+1];
int j2 = deriv2[k+1];
int j3 = deriv3[k+1];
forces[i][0] += 0.5*p*prefac*(inducedDipole[k]*_ptDipoleDirFieldP[m][10*i+j1] + inducedDipolePolar[k]*_ptDipoleDirFieldD[m][10*i+j1]);
forces[i][1] += 0.5*p*prefac*(inducedDipole[k]*_ptDipoleDirFieldP[m][10*i+j2] + inducedDipolePolar[k]*_ptDipoleDirFieldD[m][10*i+j2]);
forces[i][2] += 0.5*p*prefac*(inducedDipole[k]*_ptDipoleDirFieldP[m][10*i+j3] + inducedDipolePolar[k]*_ptDipoleDirFieldD[m][10*i+j3]);
}
}
}
}
}
// The polarization energy
calculatePmeSelfTorque(particleData, torques);
......
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