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Commit 49c9817f authored by peastman's avatar peastman
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Fixed compilation errors on gcc

parent 5c733e82
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Showing with 15 additions and 15 deletions
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.cpp
View file @ 49c9817f
......@@ -716,7 +716,7 @@ void AmoebaReferenceMultipoleForce::calculateInducedDipolePairIxns(const Multipo
for (unsigned int ii = 0; ii < updateInducedDipoleFields.size(); ii++) {
calculateInducedDipolePairIxn(particleI.particleIndex, particleJ.particleIndex, rr3, rr5, deltaR,
updateInducedDipoleFields[ii].inducedDipoles, updateInducedDipoleFields[ii].inducedDipoleField);
*updateInducedDipoleFields[ii].inducedDipoles, updateInducedDipoleFields[ii].inducedDipoleField);
}
return;
......@@ -749,9 +749,9 @@ RealOpenMM AmoebaReferenceMultipoleForce::updateInducedDipoleFields(const vector
RealOpenMM maxEpsilon = 0.0;
for (unsigned int kk = 0; kk < updateInducedDipoleFields.size(); kk++) {
RealOpenMM epsilon = updateInducedDipole(particleData,
updateInducedDipoleFields[kk].fixedMultipoleField,
*updateInducedDipoleFields[kk].fixedMultipoleField,
updateInducedDipoleFields[kk].inducedDipoleField,
updateInducedDipoleFields[kk].inducedDipoles);
*updateInducedDipoleFields[kk].inducedDipoles);
maxEpsilon = epsilon > maxEpsilon ? epsilon : maxEpsilon;
}
......@@ -832,9 +832,9 @@ void AmoebaReferenceMultipoleForce::convergeInduceDipolesByDIIS(const vector<Mul
prevDipoles[k].back().resize(_numParticles);
RealOpenMM epsilon = 0;
for (int i = 0; i < _numParticles; i++) {
prevDipoles[k].back()[i] = field.inducedDipoles[i];
RealVec newDipole = field.fixedMultipoleField[i] + field.inducedDipoleField[i]*particleData[i].polarity;
RealVec error = newDipole-field.inducedDipoles[i];
prevDipoles[k].back()[i] = (*field.inducedDipoles)[i];
RealVec newDipole = (*field.fixedMultipoleField)[i] + field.inducedDipoleField[i]*particleData[i].polarity;
RealVec error = newDipole-(*field.inducedDipoles)[i];
prevDipoles[k].back()[i] = newDipole;
if (k == 0)
prevErrors.back()[i] = error;
......@@ -871,7 +871,7 @@ void AmoebaReferenceMultipoleForce::convergeInduceDipolesByDIIS(const vector<Mul
RealVec dipole(0.0, 0.0, 0.0);
for (int j = 0; j < numPrevious; j++)
dipole += prevDipoles[k][j][i]*coefficients[j];
field.inducedDipoles[i] = dipole;
(*field.inducedDipoles)[i] = dipole;
}
}
}
......@@ -1881,8 +1881,8 @@ void AmoebaReferenceMultipoleForce::calculateElectrostaticPotential(const vector
}
AmoebaReferenceMultipoleForce::UpdateInducedDipoleFieldStruct::UpdateInducedDipoleFieldStruct(vector<OpenMM::RealVec>& inputFixed_E_Field, vector<OpenMM::RealVec>& inputInducedDipoles) :
fixedMultipoleField(inputFixed_E_Field), inducedDipoles(inputInducedDipoles) {
inducedDipoleField.resize(fixedMultipoleField.size());
fixedMultipoleField(&inputFixed_E_Field), inducedDipoles(&inputInducedDipoles) {
inducedDipoleField.resize(fixedMultipoleField->size());
}
AmoebaReferenceGeneralizedKirkwoodMultipoleForce::AmoebaReferenceGeneralizedKirkwoodMultipoleForce(AmoebaReferenceGeneralizedKirkwoodForce* amoebaReferenceGeneralizedKirkwoodForce) :
......@@ -2261,7 +2261,7 @@ void AmoebaReferenceGeneralizedKirkwoodMultipoleForce::calculateInducedDipolePai
// include GK contribution
for (unsigned int ii = 2; ii < updateInducedDipoleFields.size(); ii++) {
calculateInducedDipolePairGkIxn(particleI, particleJ, updateInducedDipoleFields[ii].inducedDipoles, updateInducedDipoleFields[ii].inducedDipoleField);
calculateInducedDipolePairGkIxn(particleI, particleJ, *updateInducedDipoleFields[ii].inducedDipoles, updateInducedDipoleFields[ii].inducedDipoleField);
}
return;
......@@ -5865,7 +5865,7 @@ void AmoebaReferencePmeMultipoleForce::calculateReciprocalSpaceInducedDipoleFiel
// Perform PME for the induced dipoles.
initializePmeGrid();
spreadInducedDipolesOnGrid(updateInducedDipoleFields[0].inducedDipoles, updateInducedDipoleFields[1].inducedDipoles);
spreadInducedDipolesOnGrid(*updateInducedDipoleFields[0].inducedDipoles, *updateInducedDipoleFields[1].inducedDipoles);
fftpack_exec_3d(_fftplan, FFTPACK_FORWARD, _pmeGrid, _pmeGrid);
performAmoebaReciprocalConvolution();
fftpack_exec_3d(_fftplan, FFTPACK_BACKWARD, _pmeGrid, _pmeGrid);
......@@ -5898,7 +5898,7 @@ void AmoebaReferencePmeMultipoleForce::calculateInducedDipoleFields(const vector
RealOpenMM term = (4.0/3.0)*(_alphaEwald*_alphaEwald*_alphaEwald)/SQRT_PI;
for (unsigned int ii = 0; ii < updateInducedDipoleFields.size(); ii++) {
vector<RealVec>& inducedDipoles = updateInducedDipoleFields[ii].inducedDipoles;
vector<RealVec>& inducedDipoles = *updateInducedDipoleFields[ii].inducedDipoles;
vector<RealVec>& field = updateInducedDipoleFields[ii].inducedDipoleField;
for (unsigned int jj = 0; jj < particleData.size(); jj++) {
field[jj] += inducedDipoles[jj]*term;
......@@ -5992,7 +5992,7 @@ void AmoebaReferencePmeMultipoleForce::calculateDirectInducedDipolePairIxns(cons
for (unsigned int ii = 0; ii < updateInducedDipoleFields.size(); ii++) {
calculateDirectInducedDipolePairIxn(particleI.particleIndex, particleJ.particleIndex, preFactor1, preFactor2, deltaR,
updateInducedDipoleFields[ii].inducedDipoles,
*updateInducedDipoleFields[ii].inducedDipoles,
updateInducedDipoleFields[ii].inducedDipoleField);
}
......
plugins/amoeba/platforms/reference/src/SimTKReference/AmoebaReferenceMultipoleForce.h
View file @ 49c9817f
......@@ -597,8 +597,8 @@ protected:
*/
struct UpdateInducedDipoleFieldStruct {
UpdateInducedDipoleFieldStruct(std::vector<OpenMM::RealVec>& inputFixed_E_Field, std::vector<OpenMM::RealVec>& inputInducedDipoles);
std::vector<OpenMM::RealVec>& fixedMultipoleField;
std::vector<OpenMM::RealVec>& inducedDipoles;
std::vector<OpenMM::RealVec>* fixedMultipoleField;
std::vector<OpenMM::RealVec>* inducedDipoles;
std::vector<OpenMM::RealVec> inducedDipoleField;
};
......
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