Commit a783b996 authored by peastman's avatar peastman
Browse files

Eliminated RealOpenMM type

parent 9500f3af
...@@ -43,9 +43,9 @@ using namespace std; ...@@ -43,9 +43,9 @@ using namespace std;
ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), settle(NULL) { ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), settle(NULL) {
int numParticles = system.getNumParticles(); int numParticles = system.getNumParticles();
vector<RealOpenMM> masses(numParticles); vector<double> masses(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = (RealOpenMM) system.getParticleMass(i); masses[i] = system.getParticleMass(i);
// Record the set of constraints and how many constraints each atom is involved in. // Record the set of constraints and how many constraints each atom is involved in.
...@@ -102,8 +102,8 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s ...@@ -102,8 +102,8 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s
vector<int> atom1; vector<int> atom1;
vector<int> atom2; vector<int> atom2;
vector<int> atom3; vector<int> atom3;
vector<RealOpenMM> distance1; vector<double> distance1;
vector<RealOpenMM> distance2; vector<double> distance2;
for (int i = 0; i < settleClusters.size(); i++) { for (int i = 0; i < settleClusters.size(); i++) {
int p1 = settleClusters[i]; int p1 = settleClusters[i];
int p2 = settleConstraints[p1].begin()->first; int p2 = settleConstraints[p1].begin()->first;
...@@ -156,7 +156,7 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s ...@@ -156,7 +156,7 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s
// Record particles and distances for CCMA. // Record particles and distances for CCMA.
vector<pair<int, int> > ccmaIndices(numCCMA); vector<pair<int, int> > ccmaIndices(numCCMA);
vector<RealOpenMM> ccmaDistance(numCCMA); vector<double> ccmaDistance(numCCMA);
for (int i = 0; i < numCCMA; i++) { for (int i = 0; i < numCCMA; i++) {
int index = ccmaConstraints[i]; int index = ccmaConstraints[i];
ccmaIndices[i] = make_pair(atom1[index], atom2[index]); ccmaIndices[i] = make_pair(atom1[index], atom2[index]);
...@@ -173,7 +173,7 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s ...@@ -173,7 +173,7 @@ ReferenceConstraints::ReferenceConstraints(const System& system) : ccma(NULL), s
int atom1, atom2, atom3; int atom1, atom2, atom3;
double angle, k; double angle, k;
force->getAngleParameters(j, atom1, atom2, atom3, angle, k); force->getAngleParameters(j, atom1, atom2, atom3, angle, k);
angles.push_back(ReferenceCCMAAlgorithm::AngleInfo(atom1, atom2, atom3, (RealOpenMM) angle)); angles.push_back(ReferenceCCMAAlgorithm::AngleInfo(atom1, atom2, atom3, angle));
} }
} }
} }
...@@ -191,14 +191,14 @@ ReferenceConstraints::~ReferenceConstraints() { ...@@ -191,14 +191,14 @@ ReferenceConstraints::~ReferenceConstraints() {
delete settle; delete settle;
} }
void ReferenceConstraints::apply(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& atomCoordinatesP, vector<RealOpenMM>& inverseMasses, RealOpenMM tolerance) { void ReferenceConstraints::apply(vector<OpenMM::Vec3>& atomCoordinates, vector<OpenMM::Vec3>& atomCoordinatesP, vector<double>& inverseMasses, double tolerance) {
if (ccma != NULL) if (ccma != NULL)
ccma->apply(atomCoordinates, atomCoordinatesP, inverseMasses, tolerance); ccma->apply(atomCoordinates, atomCoordinatesP, inverseMasses, tolerance);
if (settle != NULL) if (settle != NULL)
settle->apply(atomCoordinates, atomCoordinatesP, inverseMasses, tolerance); settle->apply(atomCoordinates, atomCoordinatesP, inverseMasses, tolerance);
} }
void ReferenceConstraints::applyToVelocities(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& velocities, vector<RealOpenMM>& inverseMasses, RealOpenMM tolerance) { void ReferenceConstraints::applyToVelocities(vector<OpenMM::Vec3>& atomCoordinates, vector<OpenMM::Vec3>& velocities, vector<double>& inverseMasses, double tolerance) {
if (ccma != NULL) if (ccma != NULL)
ccma->applyToVelocities(atomCoordinates, velocities, inverseMasses, tolerance); ccma->applyToVelocities(atomCoordinates, velocities, inverseMasses, tolerance);
if (settle != NULL) if (settle != NULL)
......
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