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Commit 855ece90 authored by leeping's avatar leeping
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Merge branch 'master' of https://github.com/SimTk/openmm

parents 471bea82 a42c55ad
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Showing with 1069 additions and 1327 deletions
platforms/reference/src/SimTKReference/PME.h → platforms/reference/include/ReferencePME.h
View file @ 855ece90
...@@ -54,11 +54,11 @@ pme_t; ...@@ -54,11 +54,11 @@ pme_t;
*/ */
int int
pme_init(pme_t * ppme, pme_init(pme_t * ppme,
RealOpenMM ewaldcoeff, RealOpenMM ewaldcoeff,
int natoms, int natoms,
const int ngrid[3], const int ngrid[3],
int pme_order, int pme_order,
RealOpenMM epsilon_r); RealOpenMM epsilon_r);
/* /*
* Evaluate reciprocal space PME energy and forces. * Evaluate reciprocal space PME energy and forces.
...@@ -75,9 +75,9 @@ pme_init(pme_t * ppme, ...@@ -75,9 +75,9 @@ pme_init(pme_t * ppme,
*/ */
int int
pme_exec(pme_t pme, pme_exec(pme_t pme,
std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& forces, std::vector<OpenMM::RealVec>& forces,
RealOpenMM ** atomParameters, std::vector<RealOpenMM>& charges,
const RealOpenMM periodicBoxSize[3], const RealOpenMM periodicBoxSize[3],
RealOpenMM * energy, RealOpenMM * energy,
RealOpenMM pme_virial[3][3]); RealOpenMM pme_virial[3][3]);
......
platforms/reference/include/ReferencePairIxn.h
View file @ 855ece90
...@@ -25,6 +25,7 @@ ...@@ -25,6 +25,7 @@
#ifndef __ReferencePairIxn_H__ #ifndef __ReferencePairIxn_H__
#define __ReferencePairIxn_H__ #define __ReferencePairIxn_H__
#include "RealVec.h"
#include "openmm/internal/windowsExport.h" #include "openmm/internal/windowsExport.h"
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
......
platforms/reference/include/ReferenceSETTLEAlgorithm.h 0 → 100644
View file @ 855ece90
#ifndef OPENMM_REFERENCESETTLEALGORITHM_H_
#define OPENMM_REFERENCESETTLEALGORITHM_H_
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "ReferenceConstraintAlgorithm.h"
#include <vector>
namespace OpenMM {
/**
* This implements the SETTLE algorithm for constraining water molecules.
*/
class OPENMM_EXPORT ReferenceSETTLEAlgorithm : public ReferenceConstraintAlgorithm {
public:
ReferenceSETTLEAlgorithm(const std::vector<int>& atom1, const std::vector<int>& atom2, const std::vector<int>& atom3,
const std::vector<RealOpenMM>& distance1, const std::vector<RealOpenMM>& distance2, std::vector<RealOpenMM>& masses, RealOpenMM tolerance);
/**
* Get the constraint tolerance.
*/
RealOpenMM getTolerance() const;
/**
* Set the constraint tolerance.
*/
void setTolerance(RealOpenMM tolerance);
/**
* Apply the constraint algorithm.
*
* @param atomCoordinates the original atom coordinates
* @param atomCoordinatesP the new atom coordinates
* @param inverseMasses 1/mass
*/
void apply(std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& atomCoordinatesP, std::vector<RealOpenMM>& inverseMasses);
/**
* Apply the constraint algorithm to velocities.
*
* @param atomCoordinates the atom coordinates
* @param atomCoordinatesP the velocities to modify
* @param inverseMasses 1/mass
*/
void applyToVelocities(std::vector<OpenMM::RealVec>& atomCoordinates, std::vector<OpenMM::RealVec>& velocities, std::vector<RealOpenMM>& inverseMasses);
private:
RealOpenMM tolerance;
std::vector<int> atom1;
std::vector<int> atom2;
std::vector<int> atom3;
std::vector<RealOpenMM> distance1;
std::vector<RealOpenMM> distance2;
std::vector<RealOpenMM> masses;
};
} // namespace OpenMM
#endif /*OPENMM_REFERENCESETTLEALGORITHM_H_*/
platforms/reference/src/ReferenceKernels.cpp
View file @ 855ece90
...@@ -38,6 +38,7 @@ ...@@ -38,6 +38,7 @@
#include "ReferenceBrownianDynamics.h" #include "ReferenceBrownianDynamics.h"
#include "ReferenceCCMAAlgorithm.h" #include "ReferenceCCMAAlgorithm.h"
#include "ReferenceCMAPTorsionIxn.h" #include "ReferenceCMAPTorsionIxn.h"
#include "ReferenceConstraints.h"
#include "ReferenceCustomAngleIxn.h" #include "ReferenceCustomAngleIxn.h"
#include "ReferenceCustomBondIxn.h" #include "ReferenceCustomBondIxn.h"
#include "ReferenceCustomCompoundBondIxn.h" #include "ReferenceCustomCompoundBondIxn.h"
...@@ -132,20 +133,6 @@ static RealVec& extractBoxSize(ContextImpl& context) { ...@@ -132,20 +133,6 @@ static RealVec& extractBoxSize(ContextImpl& context) {
return *(RealVec*) data->periodicBoxSize; return *(RealVec*) data->periodicBoxSize;
} }
static void findAnglesForCCMA(const System& system, vector<ReferenceCCMAAlgorithm::AngleInfo>& angles) {
for (int i = 0; i < system.getNumForces(); i++) {
const HarmonicAngleForce* force = dynamic_cast<const HarmonicAngleForce*>(&system.getForce(i));
if (force != NULL) {
for (int j = 0; j < force->getNumAngles(); j++) {
int atom1, atom2, atom3;
double angle, k;
force->getAngleParameters(j, atom1, atom2, atom3, angle, k);
angles.push_back(ReferenceCCMAAlgorithm::AngleInfo(atom1, atom2, atom3, (RealOpenMM)angle));
}
}
}
}
/** /**
* Compute the kinetic energy of the system, possibly shifting the velocities in time to account * Compute the kinetic energy of the system, possibly shifting the velocities in time to account
* for a leapfrog integrator. * for a leapfrog integrator.
...@@ -173,7 +160,7 @@ static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>& ...@@ -173,7 +160,7 @@ static double computeShiftedKineticEnergy(ContextImpl& context, vector<double>&
for (int i = 0; i < numParticles; i++) for (int i = 0; i < numParticles; i++)
inverseMasses[i] = (masses[i] == 0 ? 0 : 1/masses[i]); inverseMasses[i] = (masses[i] == 0 ? 0 : 1/masses[i]);
constraints->setTolerance(1e-4); constraints->setTolerance(1e-4);
constraints->applyToVelocities(numParticles, posData, shiftedVel, inverseMasses); constraints->applyToVelocities(posData, shiftedVel, inverseMasses);
} }
// Compute the kinetic energy. // Compute the kinetic energy.
...@@ -315,17 +302,16 @@ void ReferenceApplyConstraintsKernel::initialize(const System& system) { ...@@ -315,17 +302,16 @@ void ReferenceApplyConstraintsKernel::initialize(const System& system) {
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
inverseMasses[i] = 1.0/masses[i]; inverseMasses[i] = 1.0/masses[i];
} }
numConstraints = system.getNumConstraints(); for (int i = 0; i < system.getNumConstraints(); ++i) {
constraintIndices.resize(numConstraints);
constraintDistances.resize(numConstraints);
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
numConstraints = constraintIndices.size();
} }
ReferenceApplyConstraintsKernel::~ReferenceApplyConstraintsKernel() { ReferenceApplyConstraintsKernel::~ReferenceApplyConstraintsKernel() {
...@@ -334,27 +320,21 @@ ReferenceApplyConstraintsKernel::~ReferenceApplyConstraintsKernel() { ...@@ -334,27 +320,21 @@ ReferenceApplyConstraintsKernel::~ReferenceApplyConstraintsKernel() {
} }
void ReferenceApplyConstraintsKernel::apply(ContextImpl& context, double tol) { void ReferenceApplyConstraintsKernel::apply(ContextImpl& context, double tol) {
if (constraints == NULL) { if (constraints == NULL)
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(context.getSystem(), (RealOpenMM) tol);
findAnglesForCCMA(context.getSystem(), angles);
constraints = new ReferenceCCMAAlgorithm(context.getSystem().getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, tol);
}
vector<RealVec>& positions = extractPositions(context); vector<RealVec>& positions = extractPositions(context);
constraints->setTolerance(tol); constraints->setTolerance(tol);
constraints->apply(data.numParticles, positions, positions, inverseMasses); constraints->apply(positions, positions, inverseMasses);
ReferenceVirtualSites::computePositions(context.getSystem(), positions); ReferenceVirtualSites::computePositions(context.getSystem(), positions);
} }
void ReferenceApplyConstraintsKernel::applyToVelocities(ContextImpl& context, double tol) { void ReferenceApplyConstraintsKernel::applyToVelocities(ContextImpl& context, double tol) {
if (constraints == NULL) { if (constraints == NULL)
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(context.getSystem(), (RealOpenMM) tol);
findAnglesForCCMA(context.getSystem(), angles);
constraints = new ReferenceCCMAAlgorithm(context.getSystem().getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, tol);
}
vector<RealVec>& positions = extractPositions(context); vector<RealVec>& positions = extractPositions(context);
vector<RealVec>& velocities = extractVelocities(context); vector<RealVec>& velocities = extractVelocities(context);
constraints->setTolerance(tol); constraints->setTolerance(tol);
constraints->applyToVelocities(data.numParticles, positions, velocities, inverseMasses); constraints->applyToVelocities(positions, velocities, inverseMasses);
} }
void ReferenceVirtualSitesKernel::initialize(const System& system) { void ReferenceVirtualSitesKernel::initialize(const System& system) {
...@@ -440,8 +420,8 @@ void ReferenceCalcCustomBondForceKernel::initialize(const System& system, const ...@@ -440,8 +420,8 @@ void ReferenceCalcCustomBondForceKernel::initialize(const System& system, const
// Parse the expression used to calculate the force. // Parse the expression used to calculate the force.
Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize(); Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize();
energyExpression = expression.createProgram(); energyExpression = expression.createCompiledExpression();
forceExpression = expression.differentiate("r").optimize().createProgram(); forceExpression = expression.differentiate("r").createCompiledExpression();
for (int i = 0; i < numParameters; i++) for (int i = 0; i < numParameters; i++)
parameterNames.push_back(force.getPerBondParameterName(i)); parameterNames.push_back(force.getPerBondParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++) for (int i = 0; i < force.getNumGlobalParameters(); i++)
...@@ -554,8 +534,8 @@ void ReferenceCalcCustomAngleForceKernel::initialize(const System& system, const ...@@ -554,8 +534,8 @@ void ReferenceCalcCustomAngleForceKernel::initialize(const System& system, const
// Parse the expression used to calculate the force. // Parse the expression used to calculate the force.
Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize(); Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize();
energyExpression = expression.createProgram(); energyExpression = expression.createCompiledExpression();
forceExpression = expression.differentiate("theta").optimize().createProgram(); forceExpression = expression.differentiate("theta").createCompiledExpression();
for (int i = 0; i < numParameters; i++) for (int i = 0; i < numParameters; i++)
parameterNames.push_back(force.getPerAngleParameterName(i)); parameterNames.push_back(force.getPerAngleParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++) for (int i = 0; i < force.getNumGlobalParameters(); i++)
...@@ -764,8 +744,8 @@ void ReferenceCalcCustomTorsionForceKernel::initialize(const System& system, con ...@@ -764,8 +744,8 @@ void ReferenceCalcCustomTorsionForceKernel::initialize(const System& system, con
// Parse the expression used to calculate the force. // Parse the expression used to calculate the force.
Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize(); Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize();
energyExpression = expression.createProgram(); energyExpression = expression.createCompiledExpression();
forceExpression = expression.differentiate("theta").optimize().createProgram(); forceExpression = expression.differentiate("theta").createCompiledExpression();
for (int i = 0; i < numParameters; i++) for (int i = 0; i < numParameters; i++)
parameterNames.push_back(force.getPerTorsionParameterName(i)); parameterNames.push_back(force.getPerTorsionParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++) for (int i = 0; i < force.getNumGlobalParameters(); i++)
...@@ -1048,8 +1028,8 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c ...@@ -1048,8 +1028,8 @@ void ReferenceCalcCustomNonbondedForceKernel::initialize(const System& system, c
// Parse the various expressions used to calculate the force. // Parse the various expressions used to calculate the force.
Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction(), functions).optimize(); Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction(), functions).optimize();
energyExpression = expression.createProgram(); energyExpression = expression.createCompiledExpression();
forceExpression = expression.differentiate("r").optimize().createProgram(); forceExpression = expression.differentiate("r").createCompiledExpression();
for (int i = 0; i < numParameters; i++) for (int i = 0; i < numParameters; i++)
parameterNames.push_back(force.getPerParticleParameterName(i)); parameterNames.push_back(force.getPerParticleParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++) { for (int i = 0; i < force.getNumGlobalParameters(); i++) {
...@@ -1446,10 +1426,10 @@ void ReferenceCalcCustomExternalForceKernel::initialize(const System& system, co ...@@ -1446,10 +1426,10 @@ void ReferenceCalcCustomExternalForceKernel::initialize(const System& system, co
// Parse the expression used to calculate the force. // Parse the expression used to calculate the force.
Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize(); Lepton::ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction()).optimize();
energyExpression = expression.createProgram(); energyExpression = expression.createCompiledExpression();
forceExpressionX = expression.differentiate("x").optimize().createProgram(); forceExpressionX = expression.differentiate("x").createCompiledExpression();
forceExpressionY = expression.differentiate("y").optimize().createProgram(); forceExpressionY = expression.differentiate("y").createCompiledExpression();
forceExpressionZ = expression.differentiate("z").optimize().createProgram(); forceExpressionZ = expression.differentiate("z").createCompiledExpression();
for (int i = 0; i < numParameters; i++) for (int i = 0; i < numParameters; i++)
parameterNames.push_back(force.getPerParticleParameterName(i)); parameterNames.push_back(force.getPerParticleParameterName(i));
for (int i = 0; i < force.getNumGlobalParameters(); i++) for (int i = 0; i < force.getNumGlobalParameters(); i++)
...@@ -1715,20 +1695,19 @@ void ReferenceIntegrateVerletStepKernel::initialize(const System& system, const ...@@ -1715,20 +1695,19 @@ void ReferenceIntegrateVerletStepKernel::initialize(const System& system, const
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; numConstraints = constraintIndices.size();
findAnglesForCCMA(system, angles); constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
} }
void ReferenceIntegrateVerletStepKernel::execute(ContextImpl& context, const VerletIntegrator& integrator) { void ReferenceIntegrateVerletStepKernel::execute(ContextImpl& context, const VerletIntegrator& integrator) {
...@@ -1767,21 +1746,20 @@ void ReferenceIntegrateLangevinStepKernel::initialize(const System& system, cons ...@@ -1767,21 +1746,20 @@ void ReferenceIntegrateLangevinStepKernel::initialize(const System& system, cons
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
numConstraints = constraintIndices.size();
SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed()); SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed());
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
findAnglesForCCMA(system, angles);
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
} }
void ReferenceIntegrateLangevinStepKernel::execute(ContextImpl& context, const LangevinIntegrator& integrator) { void ReferenceIntegrateLangevinStepKernel::execute(ContextImpl& context, const LangevinIntegrator& integrator) {
...@@ -1829,21 +1807,20 @@ void ReferenceIntegrateBrownianStepKernel::initialize(const System& system, cons ...@@ -1829,21 +1807,20 @@ void ReferenceIntegrateBrownianStepKernel::initialize(const System& system, cons
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
numConstraints = constraintIndices.size();
SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed()); SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed());
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
findAnglesForCCMA(system, angles);
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
} }
void ReferenceIntegrateBrownianStepKernel::execute(ContextImpl& context, const BrownianIntegrator& integrator) { void ReferenceIntegrateBrownianStepKernel::execute(ContextImpl& context, const BrownianIntegrator& integrator) {
...@@ -1890,21 +1867,20 @@ void ReferenceIntegrateVariableLangevinStepKernel::initialize(const System& syst ...@@ -1890,21 +1867,20 @@ void ReferenceIntegrateVariableLangevinStepKernel::initialize(const System& syst
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
numConstraints = constraintIndices.size();
SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed()); SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed());
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
findAnglesForCCMA(system, angles);
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
} }
double ReferenceIntegrateVariableLangevinStepKernel::execute(ContextImpl& context, const VariableLangevinIntegrator& integrator, double maxTime) { double ReferenceIntegrateVariableLangevinStepKernel::execute(ContextImpl& context, const VariableLangevinIntegrator& integrator, double maxTime) {
...@@ -1952,20 +1928,19 @@ void ReferenceIntegrateVariableVerletStepKernel::initialize(const System& system ...@@ -1952,20 +1928,19 @@ void ReferenceIntegrateVariableVerletStepKernel::initialize(const System& system
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; numConstraints = constraintIndices.size();
findAnglesForCCMA(system, angles); constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
} }
double ReferenceIntegrateVariableVerletStepKernel::execute(ContextImpl& context, const VariableVerletIntegrator& integrator, double maxTime) { double ReferenceIntegrateVariableVerletStepKernel::execute(ContextImpl& context, const VariableVerletIntegrator& integrator, double maxTime) {
...@@ -2008,17 +1983,18 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const ...@@ -2008,17 +1983,18 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const
masses.resize(numParticles); masses.resize(numParticles);
for (int i = 0; i < numParticles; ++i) for (int i = 0; i < numParticles; ++i)
masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i)); masses[i] = static_cast<RealOpenMM>(system.getParticleMass(i));
numConstraints = system.getNumConstraints(); vector<pair<int, int> > constraintIndices;
vector<pair<int, int> > constraintIndices(numConstraints); vector<RealOpenMM> constraintDistances;
vector<RealOpenMM> constraintDistances(numConstraints); for (int i = 0; i < system.getNumConstraints(); ++i) {
for (int i = 0; i < numConstraints; ++i) {
int particle1, particle2; int particle1, particle2;
double distance; double distance;
system.getConstraintParameters(i, particle1, particle2, distance); system.getConstraintParameters(i, particle1, particle2, distance);
constraintIndices[i].first = particle1; if (system.getParticleMass(particle1) != 0 || system.getParticleMass(particle2) != 0) {
constraintIndices[i].second = particle2; constraintIndices.push_back(make_pair(particle1, particle2));
constraintDistances[i] = static_cast<RealOpenMM>(distance); constraintDistances.push_back(distance);
}
} }
numConstraints = constraintIndices.size();
perDofValues.resize(integrator.getNumPerDofVariables()); perDofValues.resize(integrator.getNumPerDofVariables());
for (int i = 0; i < (int) perDofValues.size(); i++) for (int i = 0; i < (int) perDofValues.size(); i++)
perDofValues[i].resize(numParticles); perDofValues[i].resize(numParticles);
...@@ -2027,9 +2003,7 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const ...@@ -2027,9 +2003,7 @@ void ReferenceIntegrateCustomStepKernel::initialize(const System& system, const
dynamics = new ReferenceCustomDynamics(system.getNumParticles(), integrator); dynamics = new ReferenceCustomDynamics(system.getNumParticles(), integrator);
SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed()); SimTKOpenMMUtilities::setRandomNumberSeed((unsigned int) integrator.getRandomNumberSeed());
vector<ReferenceCCMAAlgorithm::AngleInfo> angles; constraints = new ReferenceConstraints(system, (RealOpenMM) integrator.getConstraintTolerance());
findAnglesForCCMA(system, angles);
constraints = new ReferenceCCMAAlgorithm(system.getNumParticles(), numConstraints, constraintIndices, constraintDistances, masses, angles, (RealOpenMM)integrator.getConstraintTolerance());
dynamics->setReferenceConstraintAlgorithm(constraints); dynamics->setReferenceConstraintAlgorithm(constraints);
} }
......
platforms/reference/src/SimTKReference/ReferenceBrownianDynamics.cpp
View file @ 855ece90
/* Portions copyright (c) 2006-2012 Stanford University and Simbios. /* Portions copyright (c) 2006-2013 Stanford University and Simbios.
* Contributors: Peter Eastman, Pande Group * Contributors: Peter Eastman, Pande Group
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -161,8 +161,8 @@ void ReferenceBrownianDynamics::update(const OpenMM::System& system, vector<Real ...@@ -161,8 +161,8 @@ void ReferenceBrownianDynamics::update(const OpenMM::System& system, vector<Real
} }
} }
ReferenceConstraintAlgorithm* referenceConstraintAlgorithm = getReferenceConstraintAlgorithm(); ReferenceConstraintAlgorithm* referenceConstraintAlgorithm = getReferenceConstraintAlgorithm();
if( referenceConstraintAlgorithm ) if (referenceConstraintAlgorithm)
referenceConstraintAlgorithm->apply( numberOfAtoms, atomCoordinates, xPrime, inverseMasses ); referenceConstraintAlgorithm->apply(atomCoordinates, xPrime, inverseMasses);
// Update the positions and velocities. // Update the positions and velocities.
......
platforms/reference/src/SimTKReference/ReferenceCCMAAlgorithm.cpp
View file @ 855ece90
/* Portions copyright (c) 2006-2009 Stanford University and Simbios. /* Portions copyright (c) 2006-2013 Stanford University and Simbios.
* Contributors: Peter Eastman, Pande Group * Contributors: Peter Eastman, Pande Group
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -31,6 +31,7 @@ ...@@ -31,6 +31,7 @@
#include "ReferenceCCMAAlgorithm.h" #include "ReferenceCCMAAlgorithm.h"
#include "ReferenceDynamics.h" #include "ReferenceDynamics.h"
#include "quern.h" #include "quern.h"
#include "openmm/OpenMMException.h"
#include "openmm/Vec3.h" #include "openmm/Vec3.h"
#include <map> #include <map>
...@@ -38,501 +39,269 @@ using std::map; ...@@ -38,501 +39,269 @@ using std::map;
using std::pair; using std::pair;
using std::vector; using std::vector;
using std::set; using std::set;
using OpenMM::OpenMMException;
using OpenMM::Vec3; using OpenMM::Vec3;
using OpenMM::RealVec; using OpenMM::RealVec;
/**--------------------------------------------------------------------------------------- ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm(int numberOfAtoms,
ReferenceCCMAAlgorithm constructor
@param numberOfAtoms number of atoms
@param numberOfConstraints number of constraints
@param atomIndices atom indices for contraints
@param distance distances for constraints
@param masses atom masses
@param angles angle force field terms
@param tolerance constraint tolerance
--------------------------------------------------------------------------------------- */
ReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm( int numberOfAtoms,
int numberOfConstraints, int numberOfConstraints,
const vector<pair<int, int> >& atomIndices, const vector<pair<int, int> >& atomIndices,
const vector<RealOpenMM>& distance, const vector<RealOpenMM>& distance,
vector<RealOpenMM>& masses, vector<RealOpenMM>& masses,
vector<AngleInfo>& angles, vector<AngleInfo>& angles,
RealOpenMM tolerance){ RealOpenMM tolerance) {
_numberOfConstraints = numberOfConstraints;
// --------------------------------------------------------------------------------------- _atomIndices = atomIndices;
_distance = distance;
// static const char* methodName = "\nReferenceCCMAAlgorithm::ReferenceCCMAAlgorithm";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
static const RealOpenMM three = 3.0;
static const RealOpenMM oneM = -1.0;
static const int threeI = 3;
// ---------------------------------------------------------------------------------------
_numberOfConstraints = numberOfConstraints;
_atomIndices = atomIndices;
_distance = distance;
_maximumNumberOfIterations = 150;
_tolerance = tolerance;
_hasInitializedMasses = false;
// work arrays
if (_numberOfConstraints > 0) {
_r_ij.resize(numberOfConstraints);
_d_ij2 = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "dij_2" );
_distanceTolerance = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "distanceTolerance" );
_reducedMasses = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "reducedMasses" );
}
if (numberOfConstraints > 0)
{
// Compute the constraint coupling matrix
vector<vector<int> > atomAngles(numberOfAtoms);
for (int i = 0; i < (int) angles.size(); i++)
atomAngles[angles[i].atom2].push_back(i);
vector<vector<pair<int, double> > > matrix(numberOfConstraints);
for (int j = 0; j < numberOfConstraints; j++) {
for (int k = 0; k < numberOfConstraints; k++) {
if (j == k) {
matrix[j].push_back(pair<int, double>(j, 1.0));
continue;
}
double scale;
int atomj0 = _atomIndices[j].first;
int atomj1 = _atomIndices[j].second;
int atomk0 = _atomIndices[k].first;
int atomk1 = _atomIndices[k].second;
RealOpenMM invMass0 = one/masses[atomj0];
RealOpenMM invMass1 = one/masses[atomj1];
int atoma, atomb, atomc;
if (atomj0 == atomk0) {
atoma = atomj1;
atomb = atomj0;
atomc = atomk1;
scale = invMass0/(invMass0+invMass1);
}
else if (atomj1 == atomk1) {
atoma = atomj0;
atomb = atomj1;
atomc = atomk0;
scale = invMass1/(invMass0+invMass1);
}
else if (atomj0 == atomk1) {
atoma = atomj1;
atomb = atomj0;
atomc = atomk0;
scale = invMass0/(invMass0+invMass1);
}
else if (atomj1 == atomk0) {
atoma = atomj0;
atomb = atomj1;
atomc = atomk1;
scale = invMass1/(invMass0+invMass1);
}
else
continue; // These constraints are not connected.
// Look for a third constraint forming a triangle with these two.
bool foundConstraint = false;
for (int other = 0; other < numberOfConstraints; other++) {
if ((_atomIndices[other].first == atoma && _atomIndices[other].second == atomc) || (_atomIndices[other].first == atomc && _atomIndices[other].second == atoma)) {
double d1 = _distance[j];
double d2 = _distance[k];
double d3 = _distance[other];
matrix[j].push_back(pair<int, double>(k, scale*(d1*d1+d2*d2-d3*d3)/(2.0*d1*d2)));
foundConstraint = true;
break;
}
}
if (!foundConstraint) {
// We didn't find one, so look for an angle force field term.
const vector<int>& angleCandidates = atomAngles[atomb];
for (vector<int>::const_iterator iter = angleCandidates.begin(); iter != angleCandidates.end(); iter++) {
const AngleInfo& angle = angles[*iter];
if ((angle.atom1 == atoma && angle.atom3 == atomc) || (angle.atom3 == atoma && angle.atom1 == atomc)) {
matrix[j].push_back(pair<int, double>(k, scale*cos(angle.angle)));
break;
}
}
}
}
}
// Invert it using QR.
vector<int> matrixRowStart;
vector<int> matrixColIndex;
vector<double> matrixValue;
for (int i = 0; i < numberOfConstraints; i++) {
matrixRowStart.push_back(matrixValue.size());
for (int j = 0; j < (int) matrix[i].size(); j++) {
pair<int, double> element = matrix[i][j];
matrixColIndex.push_back(element.first);
matrixValue.push_back(element.second);
}
}
matrixRowStart.push_back(matrixValue.size());
int *qRowStart, *qColIndex, *rRowStart, *rColIndex;
double *qValue, *rValue;
QUERN_compute_qr(numberOfConstraints, numberOfConstraints, &matrixRowStart[0], &matrixColIndex[0], &matrixValue[0], NULL,
&qRowStart, &qColIndex, &qValue, &rRowStart, &rColIndex, &rValue);
vector<double> rhs(numberOfConstraints);
_matrix.resize(numberOfConstraints);
for (int i = 0; i < numberOfConstraints; i++) {
// Extract column i of the inverse matrix.
for (int j = 0; j < numberOfConstraints; j++)
rhs[j] = (i == j ? 1.0 : 0.0);
QUERN_multiply_with_q_transpose(numberOfConstraints, qRowStart, qColIndex, qValue, &rhs[0]);
QUERN_solve_with_r(numberOfConstraints, rRowStart, rColIndex, rValue, &rhs[0], &rhs[0]);
for (int j = 0; j < numberOfConstraints; j++) {
double value = rhs[j]*_distance[i]/_distance[j];
if (FABS((RealOpenMM)value) > 0.02)
_matrix[j].push_back(pair<int, RealOpenMM>(i, (RealOpenMM) value));
}
}
QUERN_free_result(qRowStart, qColIndex, qValue);
QUERN_free_result(rRowStart, rColIndex, rValue);
}
}
/**---------------------------------------------------------------------------------------
ReferenceCCMAAlgorithm destructor _maximumNumberOfIterations = 150;
_tolerance = tolerance;
_hasInitializedMasses = false;
--------------------------------------------------------------------------------------- */ // work arrays
ReferenceCCMAAlgorithm::~ReferenceCCMAAlgorithm( ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::~ReferenceCCMAAlgorithm";
// ---------------------------------------------------------------------------------------
if (_numberOfConstraints > 0) { if (_numberOfConstraints > 0) {
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _d_ij2, "d_ij2" ); _r_ij.resize(numberOfConstraints);
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _distanceTolerance, "distanceTolerance" ); _d_ij2 = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray(numberOfConstraints, NULL, 1, 0.0, "dij_2");
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _reducedMasses, "reducedMasses" ); _distanceTolerance = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray(numberOfConstraints, NULL, 1, 0.0, "distanceTolerance");
_reducedMasses = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray(numberOfConstraints, NULL, 1, 0.0, "reducedMasses");
}
if (numberOfConstraints > 0)
{
// Compute the constraint coupling matrix
vector<vector<int> > atomAngles(numberOfAtoms);
for (int i = 0; i < (int) angles.size(); i++)
atomAngles[angles[i].atom2].push_back(i);
vector<vector<pair<int, double> > > matrix(numberOfConstraints);
for (int j = 0; j < numberOfConstraints; j++) {
for (int k = 0; k < numberOfConstraints; k++) {
if (j == k) {
matrix[j].push_back(pair<int, double>(j, 1.0));
continue;
}
double scale;
int atomj0 = _atomIndices[j].first;
int atomj1 = _atomIndices[j].second;
int atomk0 = _atomIndices[k].first;
int atomk1 = _atomIndices[k].second;
RealOpenMM invMass0 = 1/masses[atomj0];
RealOpenMM invMass1 = 1/masses[atomj1];
int atoma, atomb, atomc;
if (atomj0 == atomk0) {
atoma = atomj1;
atomb = atomj0;
atomc = atomk1;
scale = invMass0/(invMass0+invMass1);
}
else if (atomj1 == atomk1) {
atoma = atomj0;
atomb = atomj1;
atomc = atomk0;
scale = invMass1/(invMass0+invMass1);
}
else if (atomj0 == atomk1) {
atoma = atomj1;
atomb = atomj0;
atomc = atomk0;
scale = invMass0/(invMass0+invMass1);
}
else if (atomj1 == atomk0) {
atoma = atomj0;
atomb = atomj1;
atomc = atomk1;
scale = invMass1/(invMass0+invMass1);
}
else
continue; // These constraints are not connected.
// Look for a third constraint forming a triangle with these two.
bool foundConstraint = false;
for (int other = 0; other < numberOfConstraints; other++) {
if ((_atomIndices[other].first == atoma && _atomIndices[other].second == atomc) || (_atomIndices[other].first == atomc && _atomIndices[other].second == atoma)) {
double d1 = _distance[j];
double d2 = _distance[k];
double d3 = _distance[other];
matrix[j].push_back(pair<int, double>(k, scale*(d1*d1+d2*d2-d3*d3)/(2.0*d1*d2)));
foundConstraint = true;
break;
}
}
if (!foundConstraint) {
// We didn't find one, so look for an angle force field term.
const vector<int>& angleCandidates = atomAngles[atomb];
for (vector<int>::const_iterator iter = angleCandidates.begin(); iter != angleCandidates.end(); iter++) {
const AngleInfo& angle = angles[*iter];
if ((angle.atom1 == atoma && angle.atom3 == atomc) || (angle.atom3 == atoma && angle.atom1 == atomc)) {
matrix[j].push_back(pair<int, double>(k, scale*cos(angle.angle)));
break;
}
}
}
}
}
// Invert it using QR.
vector<int> matrixRowStart;
vector<int> matrixColIndex;
vector<double> matrixValue;
for (int i = 0; i < numberOfConstraints; i++) {
matrixRowStart.push_back(matrixValue.size());
for (int j = 0; j < (int) matrix[i].size(); j++) {
pair<int, double> element = matrix[i][j];
matrixColIndex.push_back(element.first);
matrixValue.push_back(element.second);
}
}
matrixRowStart.push_back(matrixValue.size());
int *qRowStart, *qColIndex, *rRowStart, *rColIndex;
double *qValue, *rValue;
QUERN_compute_qr(numberOfConstraints, numberOfConstraints, &matrixRowStart[0], &matrixColIndex[0], &matrixValue[0], NULL,
&qRowStart, &qColIndex, &qValue, &rRowStart, &rColIndex, &rValue);
vector<double> rhs(numberOfConstraints);
_matrix.resize(numberOfConstraints);
for (int i = 0; i < numberOfConstraints; i++) {
// Extract column i of the inverse matrix.
for (int j = 0; j < numberOfConstraints; j++)
rhs[j] = (i == j ? 1.0 : 0.0);
QUERN_multiply_with_q_transpose(numberOfConstraints, qRowStart, qColIndex, qValue, &rhs[0]);
QUERN_solve_with_r(numberOfConstraints, rRowStart, rColIndex, rValue, &rhs[0], &rhs[0]);
for (int j = 0; j < numberOfConstraints; j++) {
double value = rhs[j]*_distance[i]/_distance[j];
if (FABS((RealOpenMM)value) > 0.02)
_matrix[j].push_back(pair<int, RealOpenMM>(i, (RealOpenMM) value));
}
}
QUERN_free_result(qRowStart, qColIndex, qValue);
QUERN_free_result(rRowStart, rColIndex, rValue);
} }
} }
/**--------------------------------------------------------------------------------------- ReferenceCCMAAlgorithm::~ReferenceCCMAAlgorithm() {
if (_numberOfConstraints > 0) {
Get number of constraints SimTKOpenMMUtilities::freeOneDRealOpenMMArray(_d_ij2, "d_ij2");
SimTKOpenMMUtilities::freeOneDRealOpenMMArray(_distanceTolerance, "distanceTolerance");
@return number of constraints SimTKOpenMMUtilities::freeOneDRealOpenMMArray(_reducedMasses, "reducedMasses");
}
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::getNumberOfConstraints( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::getNumberOfConstraints";
// ---------------------------------------------------------------------------------------
return _numberOfConstraints;
} }
/**--------------------------------------------------------------------------------------- int ReferenceCCMAAlgorithm::getNumberOfConstraints() const {
return _numberOfConstraints;
Get maximum number of iterations
@return maximum number of iterations
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::getMaximumNumberOfIterations( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::getMaximumNumberOfIterations";
// ---------------------------------------------------------------------------------------
return _maximumNumberOfIterations;
} }
/**--------------------------------------------------------------------------------------- int ReferenceCCMAAlgorithm::getMaximumNumberOfIterations() const {
return _maximumNumberOfIterations;
Set maximum number of iterations
@param maximumNumberOfIterations new maximum number of iterations
--------------------------------------------------------------------------------------- */
void ReferenceCCMAAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::setMaximumNumberOfIterations";
// ---------------------------------------------------------------------------------------
_maximumNumberOfIterations = maximumNumberOfIterations;
} }
/**--------------------------------------------------------------------------------------- void ReferenceCCMAAlgorithm::setMaximumNumberOfIterations(int maximumNumberOfIterations) {
_maximumNumberOfIterations = maximumNumberOfIterations;
Get tolerance
@return tolerance
--------------------------------------------------------------------------------------- */
RealOpenMM ReferenceCCMAAlgorithm::getTolerance( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::getTolerance";
// ---------------------------------------------------------------------------------------
return _tolerance;
} }
/**--------------------------------------------------------------------------------------- RealOpenMM ReferenceCCMAAlgorithm::getTolerance() const {
return _tolerance;
Set tolerance
@param tolerance new tolerance
--------------------------------------------------------------------------------------- */
void ReferenceCCMAAlgorithm::setTolerance( RealOpenMM tolerance ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceCCMAAlgorithm::setTolerance";
// ---------------------------------------------------------------------------------------
_tolerance = tolerance;;
} }
/**--------------------------------------------------------------------------------------- void ReferenceCCMAAlgorithm::setTolerance(RealOpenMM tolerance) {
_tolerance = tolerance;
Apply CCMA algorithm }
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoordinates, void ReferenceCCMAAlgorithm::apply(vector<RealVec>& atomCoordinates,
vector<RealVec>& atomCoordinatesP, vector<RealVec>& atomCoordinatesP,
vector<RealOpenMM>& inverseMasses ){ vector<RealOpenMM>& inverseMasses) {
return applyConstraints(numberOfAtoms, atomCoordinates, atomCoordinatesP, inverseMasses, false); applyConstraints(atomCoordinates, atomCoordinatesP, inverseMasses, false);
} }
/**--------------------------------------------------------------------------------------- void ReferenceCCMAAlgorithm::applyToVelocities(std::vector<OpenMM::RealVec>& atomCoordinates,
Apply constraint algorithm to velocities.
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param velocities atom velocities
@param inverseMasses 1/mass
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::applyToVelocities(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<RealOpenMM>& inverseMasses) { std::vector<OpenMM::RealVec>& velocities, std::vector<RealOpenMM>& inverseMasses) {
return applyConstraints(numberOfAtoms, atomCoordinates, velocities, inverseMasses, true); applyConstraints(atomCoordinates, velocities, inverseMasses, true);
} }
int ReferenceCCMAAlgorithm::applyConstraints(int numberOfAtoms, vector<RealVec>& atomCoordinates, void ReferenceCCMAAlgorithm::applyConstraints(vector<RealVec>& atomCoordinates,
vector<RealVec>& atomCoordinatesP, vector<RealVec>& atomCoordinatesP,
vector<RealOpenMM>& inverseMasses, bool constrainingVelocities){ vector<RealOpenMM>& inverseMasses, bool constrainingVelocities) {
// --------------------------------------------------------------------------------------- // temp arrays
static const char* methodName = "\nReferenceCCMAAlgorithm::apply"; vector<RealVec>& r_ij = _r_ij;
RealOpenMM* d_ij2 = _d_ij2;
static const RealOpenMM zero = 0.0; RealOpenMM* reducedMasses = _reducedMasses;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0; // calculate reduced masses on 1st pass
static const RealOpenMM half = 0.5;
if (!_hasInitializedMasses) {
static const RealOpenMM epsilon6 = (RealOpenMM) 1.0e-06; _hasInitializedMasses = true;
for (int ii = 0; ii < _numberOfConstraints; ii++) {
// --------------------------------------------------------------------------------------- int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
// temp arrays reducedMasses[ii] = 0.5/(inverseMasses[atomI] + inverseMasses[atomJ]);
}
vector<RealVec>& r_ij = _r_ij; }
RealOpenMM* d_ij2 = _d_ij2;
RealOpenMM* reducedMasses = _reducedMasses;
// calculate reduced masses on 1st pass
if( !_hasInitializedMasses ){
_hasInitializedMasses = true;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
reducedMasses[ii] = half/( inverseMasses[atomI] + inverseMasses[atomJ] );
}
}
// setup: r_ij for each (i,j) constraint
RealOpenMM tolerance = getTolerance();
tolerance *= two;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
r_ij[ii] = atomCoordinates[atomI] - atomCoordinates[atomJ];
d_ij2[ii] = r_ij[ii].dot(r_ij[ii]);
}
RealOpenMM lowerTol = one-two*getTolerance()+getTolerance()*getTolerance();
RealOpenMM upperTol = one+two*getTolerance()+getTolerance()*getTolerance();
// main loop
int iterations = 0;
int numberConverged = 0;
vector<RealOpenMM> constraintDelta(_numberOfConstraints);
vector<RealOpenMM> tempDelta(_numberOfConstraints);
while (iterations < getMaximumNumberOfIterations()) {
numberConverged = 0;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
RealVec rp_ij = atomCoordinatesP[atomI] - atomCoordinatesP[atomJ];
if (constrainingVelocities) {
RealOpenMM rrpr = rp_ij.dot(r_ij[ii]);
constraintDelta[ii] = -2*reducedMasses[ii]*rrpr/d_ij2[ii];
if (fabs(constraintDelta[ii]) <= getTolerance())
numberConverged++;
}
else {
RealOpenMM rp2 = rp_ij.dot(rp_ij);
RealOpenMM dist2 = _distance[ii]*_distance[ii];
RealOpenMM diff = dist2 - rp2;
constraintDelta[ii] = zero;
RealOpenMM rrpr = DOT3( rp_ij, r_ij[ii] );
if( rrpr < d_ij2[ii]*epsilon6 ){
std::stringstream message;
message << iterations <<" "<<atomI<<" "<<atomJ<< " Error: sign of rrpr < 0?\n";
SimTKOpenMMLog::printMessage( message );
} else {
constraintDelta[ii] = reducedMasses[ii]*diff/rrpr;
}
if (rp2 >= lowerTol*dist2 && rp2 <= upperTol*dist2)
numberConverged++;
}
}
if( numberConverged == _numberOfConstraints )
break;
iterations++;
if (_matrix.size() > 0) {
for (int i = 0; i < _numberOfConstraints; i++) {
RealOpenMM sum = 0.0;
for (int j = 0; j < (int) _matrix[i].size(); j++) {
pair<int, RealOpenMM> element = _matrix[i][j];
sum += element.second*constraintDelta[element.first];
}
tempDelta[i] = sum;
}
constraintDelta = tempDelta;
}
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
RealVec dr = r_ij[ii]*constraintDelta[ii];
atomCoordinatesP[atomI] += dr*inverseMasses[atomI];
atomCoordinatesP[atomJ] -= dr*inverseMasses[atomJ];
}
}
return (numberConverged == _numberOfConstraints ? SimTKOpenMMCommon::DefaultReturn : SimTKOpenMMCommon::ErrorReturn);
}
/**---------------------------------------------------------------------------------------
Report any violated constriants
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param message report
@return number of violated constraints
--------------------------------------------------------------------------------------- */
int ReferenceCCMAAlgorithm::reportCCMA( int numberOfAtoms, vector<RealVec>& atomCoordinates,
std::stringstream& message ){
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nReferenceCCMAAlgorithm::reportCCMA";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
static const RealOpenMM three = 3.0;
static const RealOpenMM oneM = -1.0;
static const RealOpenMM half = 0.5;
// ---------------------------------------------------------------------------------------
int numberOfConstraints = getNumberOfConstraints();
// loop over constraints calculating distance and comparing to
// expected distance -- report any contraints that are violated
int numberConverged = 0;
RealOpenMM tolerance = getTolerance();
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
RealOpenMM rp2 = zero;
for( int jj = 0; jj < 3; jj++ ){
rp2 += (atomCoordinates[atomI][jj] - atomCoordinates[atomJ][jj])*(atomCoordinates[atomI][jj] - atomCoordinates[atomJ][jj]);
}
RealOpenMM diff = FABS( rp2 - (_distance[ii]*_distance[ii]) );
if( diff > tolerance ){
message << ii << " constraint violated: " << atomI << " " << atomJ << "] d=" << SQRT( rp2 ) << " " << rp2 << " d0=" << _distance[ii];
message << " diff=" << diff;
message << " [" << atomCoordinates[atomI][0] << " " << atomCoordinates[atomI][1] << " " << atomCoordinates[atomI][2] << "] ";
message << " [" << atomCoordinates[atomJ][0] << " " << atomCoordinates[atomJ][1] << " " << atomCoordinates[atomJ][2] << "] ";
message << "\n";
} else {
numberConverged++;
}
}
return (numberOfConstraints-numberConverged); // setup: r_ij for each (i,j) constraint
RealOpenMM tolerance = getTolerance()*2;
for (int ii = 0; ii < _numberOfConstraints; ii++) {
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
r_ij[ii] = atomCoordinates[atomI] - atomCoordinates[atomJ];
d_ij2[ii] = r_ij[ii].dot(r_ij[ii]);
}
RealOpenMM lowerTol = 1-2*getTolerance()+getTolerance()*getTolerance();
RealOpenMM upperTol = 1+2*getTolerance()+getTolerance()*getTolerance();
// main loop
int iterations = 0;
int numberConverged = 0;
vector<RealOpenMM> constraintDelta(_numberOfConstraints);
vector<RealOpenMM> tempDelta(_numberOfConstraints);
while (iterations < getMaximumNumberOfIterations()) {
numberConverged = 0;
for (int ii = 0; ii < _numberOfConstraints; ii++) {
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
RealVec rp_ij = atomCoordinatesP[atomI] - atomCoordinatesP[atomJ];
if (constrainingVelocities) {
RealOpenMM rrpr = rp_ij.dot(r_ij[ii]);
constraintDelta[ii] = -2*reducedMasses[ii]*rrpr/d_ij2[ii];
if (fabs(constraintDelta[ii]) <= getTolerance())
numberConverged++;
}
else {
RealOpenMM rp2 = rp_ij.dot(rp_ij);
RealOpenMM dist2 = _distance[ii]*_distance[ii];
RealOpenMM diff = dist2 - rp2;
constraintDelta[ii] = 0;
RealOpenMM rrpr = DOT3(rp_ij, r_ij[ii]);
constraintDelta[ii] = reducedMasses[ii]*diff/rrpr;
if (rp2 >= lowerTol*dist2 && rp2 <= upperTol*dist2)
numberConverged++;
}
}
if (numberConverged == _numberOfConstraints)
break;
iterations++;
if (_matrix.size() > 0) {
for (int i = 0; i < _numberOfConstraints; i++) {
RealOpenMM sum = 0.0;
for (int j = 0; j < (int) _matrix[i].size(); j++) {
pair<int, RealOpenMM> element = _matrix[i][j];
sum += element.second*constraintDelta[element.first];
}
tempDelta[i] = sum;
}
constraintDelta = tempDelta;
}
for (int ii = 0; ii < _numberOfConstraints; ii++) {
int atomI = _atomIndices[ii].first;
int atomJ = _atomIndices[ii].second;
RealVec dr = r_ij[ii]*constraintDelta[ii];
atomCoordinatesP[atomI] += dr*inverseMasses[atomI];
atomCoordinatesP[atomJ] -= dr*inverseMasses[atomJ];
}
}
} }
platforms/reference/src/SimTKReference/ReferenceConstraint.cpp deleted 100644 → 0
View file @ 471bea82
/* Portions copyright (c) 2006 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to deal in the Software without restriction, including
* without limitation the rights to use, copy, modify, merge, publish,
* distribute, sublicense, and/or sell copies of the Software, and to
* permit persons to whom the Software is furnished to do so, subject
* to the following conditions:
*
* The above copyright notice and this permission notice shall be included
* in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#include <string.h>
#include <sstream>
#include "SimTKOpenMMCommon.h"
#include "SimTKOpenMMLog.h"
#include "SimTKOpenMMUtilities.h"
#include "ReferenceConstraint.h"
#include "ReferenceDynamics.h"
/**---------------------------------------------------------------------------------------
ReferenceConstraint constructor
--------------------------------------------------------------------------------------- */
ReferenceConstraint::ReferenceConstraint( ){
// ---------------------------------------------------------------------------------------
//static const char* methodName = "\nReferenceConstraint::ReferenceConstraint";
// ---------------------------------------------------------------------------------------
}
/**---------------------------------------------------------------------------------------
ReferenceConstraint destructor
--------------------------------------------------------------------------------------- */
ReferenceConstraint::~ReferenceConstraint( ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceConstraint::~ReferenceConstraint";
// ---------------------------------------------------------------------------------------
}
/**---------------------------------------------------------------------------------------
ReferenceShakeConstraint constructor
@param numberOfAtoms number of atoms
@param deltaT delta t for dynamics
@param tau viscosity
@param temperature temperature
--------------------------------------------------------------------------------------- */
ReferenceShakeConstraint::ReferenceShakeConstraint( int atomIndex1, int atomIndex2,
RealOpenMM constraintDistance,
RealOpenMM inverseMass1,
RealOpenMM inverseMass2 ) : ReferenceConstraint( ) {
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nReferenceShakeConstraint::ReferenceShakeConstraint";
// ---------------------------------------------------------------------------------------
// insure heavy atom is in 0 slot
if( inverseMass1 > inverseMass2 ){
int temp = atomIndex1;
atomIndex1 = atomIndex2;
atomIndex2 = temp;
RealOpenMM tempR = inverseMass1;
inverseMass1 = inverseMass2;
inverseMass2 = tempR;
}
_atomIndices[0] = atomIndex1;
_atomIndices[1] = atomIndex2;
_inverseMasses[0] = inverseMass1;
_inverseMasses[1] = inverseMass2;
_constraintDistance = constraintDistance;
}
/**---------------------------------------------------------------------------------------
ReferenceShakeConstraint destructor
--------------------------------------------------------------------------------------- */
ReferenceShakeConstraint::~ReferenceShakeConstraint( ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::~ReferenceShakeConstraint";
// ---------------------------------------------------------------------------------------
}
/**---------------------------------------------------------------------------------------
Get constraint distance
@return constraintDistance
--------------------------------------------------------------------------------------- */
RealOpenMM ReferenceShakeConstraint::getConstraintDistance( void ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::getConstraintDistance";
// ---------------------------------------------------------------------------------------
return _constraintDistance;
}
/**---------------------------------------------------------------------------------------
Get inverse mass of heavy atom
@return inverse mass
--------------------------------------------------------------------------------------- */
RealOpenMM ReferenceShakeConstraint::getHeavyAtomInverseMass( void ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::getHeavyAtomInverseMass";
// ---------------------------------------------------------------------------------------
return _inverseMasses[0];
}
/**---------------------------------------------------------------------------------------
Get inverse mass of light atom
@return inverse mass
--------------------------------------------------------------------------------------- */
RealOpenMM ReferenceShakeConstraint::getLightAtomInverseMass( void ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::getLightAtomInverseMass";
// ---------------------------------------------------------------------------------------
return _inverseMasses[1];
}
/**---------------------------------------------------------------------------------------
Get index of heavy atom
@return index
--------------------------------------------------------------------------------------- */
int ReferenceShakeConstraint::getHeavyAtomIndex( void ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::getHeavyAtomIndex";
// ---------------------------------------------------------------------------------------
return _atomIndices[0];
}
/**---------------------------------------------------------------------------------------
Get index of light atom
@return index
--------------------------------------------------------------------------------------- */
int ReferenceShakeConstraint::getLightAtomIndex( void ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeConstraint::getLightAtomIndex";
// ---------------------------------------------------------------------------------------
return _atomIndices[1];
}
platforms/reference/src/SimTKReference/ReferenceConstraints.cpp 0 → 100644
View file @ 855ece90
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "ReferenceConstraints.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/OpenMMException.h"
#include <map>
#include <utility>
#include <vector>
using namespace OpenMM;
using namespace std;
ReferenceConstraints::ReferenceConstraints(const System& system, RealOpenMM tolerance) : ccma(NULL), settle(NULL) {
this->tolerance = tolerance;
int numParticles = system.getNumParticles();
vector<RealOpenMM> masses(numParticles);
for (int i = 0; i < numParticles; ++i)
masses[i] = (RealOpenMM) system.getParticleMass(i);
// Record the set of constraints and how many constraints each atom is involved in.
vector<int> atom1;
vector<int> atom2;
vector<double> distance;
vector<int> constraintCount(numParticles, 0);
for (int i = 0; i < system.getNumConstraints(); i++) {
int p1, p2;
double d;
system.getConstraintParameters(i, p1, p2, d);
if (masses[p1] != 0 || masses[p2] != 0) {
atom1.push_back(p1);
atom2.push_back(p2);
distance.push_back(d);
constraintCount[p1]++;
constraintCount[p2]++;
}
}
// Identify clusters of three atoms that can be treated with SETTLE. First, for every
// atom that might be part of such a cluster, make a list of the two other atoms it is
// connected to.
vector<map<int, float> > settleConstraints(numParticles);
for (int i = 0; i < (int)atom1.size(); i++) {
if (constraintCount[atom1[i]] == 2 && constraintCount[atom2[i]] == 2) {
settleConstraints[atom1[i]][atom2[i]] = (float) distance[i];
settleConstraints[atom2[i]][atom1[i]] = (float) distance[i];
}
}
// Now remove the ones that don't actually form closed loops of three atoms.
vector<int> settleClusters;
for (int i = 0; i < (int)settleConstraints.size(); i++) {
if (settleConstraints[i].size() == 2) {
int partner1 = settleConstraints[i].begin()->first;
int partner2 = (++settleConstraints[i].begin())->first;
if (settleConstraints[partner1].size() != 2 || settleConstraints[partner2].size() != 2 ||
settleConstraints[partner1].find(partner2) == settleConstraints[partner1].end())
settleConstraints[i].clear();
else if (i < partner1 && i < partner2)
settleClusters.push_back(i);
}
else
settleConstraints[i].clear();
}
// Record the SETTLE clusters.
vector<bool> isSettleAtom(numParticles, false);
int numSETTLE = settleClusters.size();
if (numSETTLE > 0) {
vector<int> atom1(numSETTLE);
vector<int> atom2(numSETTLE);
vector<int> atom3(numSETTLE);
vector<RealOpenMM> distance1(numSETTLE);
vector<RealOpenMM> distance2(numSETTLE);
for (int i = 0; i < numSETTLE; i++) {
int p1 = settleClusters[i];
int p2 = settleConstraints[p1].begin()->first;
int p3 = (++settleConstraints[p1].begin())->first;
float dist12 = settleConstraints[p1].find(p2)->second;
float dist13 = settleConstraints[p1].find(p3)->second;
float dist23 = settleConstraints[p2].find(p3)->second;
if (dist12 == dist13) {
// p1 is the central atom
atom1[i] = p1;
atom2[i] = p2;
atom3[i] = p3;
distance1[i] = dist12;
distance2[i] = dist23;
}
else if (dist12 == dist23) {
// p2 is the central atom
atom1[i] = p2;
atom2[i] = p1;
atom3[i] = p3;
distance1[i] = dist12;
distance2[i] = dist13;
}
else if (dist13 == dist23) {
// p3 is the central atom
atom1[i] = p3;
atom2[i] = p1;
atom3[i] = p2;
distance1[i] = dist13;
distance2[i] = dist12;
}
else
throw OpenMMException("Two of the three distances constrained with SETTLE must be the same.");
isSettleAtom[p1] = true;
isSettleAtom[p2] = true;
isSettleAtom[p3] = true;
}
settle = new ReferenceSETTLEAlgorithm(atom1, atom2, atom3, distance1, distance2, masses, tolerance);
}
// All other constraints are handled with CCMA.
vector<int> ccmaConstraints;
for (unsigned i = 0; i < atom1.size(); i++)
if (!isSettleAtom[atom1[i]])
ccmaConstraints.push_back(i);
int numCCMA = ccmaConstraints.size();
if (numCCMA > 0) {
// Record particles and distances for CCMA.
vector<pair<int, int> > ccmaIndices(numCCMA);
vector<RealOpenMM> ccmaDistance(numCCMA);
for (int i = 0; i < numCCMA; i++) {
int index = ccmaConstraints[i];
ccmaIndices[i] = make_pair(atom1[index], atom2[index]);
ccmaDistance[i] = distance[index];
}
// Look up angles for CCMA.
vector<ReferenceCCMAAlgorithm::AngleInfo> angles;
for (int i = 0; i < system.getNumForces(); i++) {
const HarmonicAngleForce* force = dynamic_cast<const HarmonicAngleForce*>(&system.getForce(i));
if (force != NULL) {
for (int j = 0; j < force->getNumAngles(); j++) {
int atom1, atom2, atom3;
double angle, k;
force->getAngleParameters(j, atom1, atom2, atom3, angle, k);
angles.push_back(ReferenceCCMAAlgorithm::AngleInfo(atom1, atom2, atom3, (RealOpenMM) angle));
}
}
}
// Create the CCMA object.
ccma = new ReferenceCCMAAlgorithm(numParticles, numCCMA, ccmaIndices, ccmaDistance, masses, angles, tolerance);
}
}
ReferenceConstraints::~ReferenceConstraints() {
if (ccma != NULL)
delete ccma;
if (settle != NULL)
delete settle;
}
RealOpenMM ReferenceConstraints::getTolerance() const {
return tolerance;
}
void ReferenceConstraints::setTolerance(RealOpenMM tolerance) {
this->tolerance = tolerance;
if (ccma != NULL)
ccma->setTolerance(tolerance);
if (settle != NULL)
settle->setTolerance(tolerance);
}
void ReferenceConstraints::apply(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& atomCoordinatesP, vector<RealOpenMM>& inverseMasses) {
if (ccma != NULL)
ccma->apply(atomCoordinates, atomCoordinatesP, inverseMasses);
if (settle != NULL)
settle->apply(atomCoordinates, atomCoordinatesP, inverseMasses);
}
void ReferenceConstraints::applyToVelocities(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& velocities, vector<RealOpenMM>& inverseMasses) {
if (ccma != NULL)
ccma->applyToVelocities(atomCoordinates, velocities, inverseMasses);
if (settle != NULL)
settle->applyToVelocities(atomCoordinates, velocities, inverseMasses);
}
platforms/reference/src/SimTKReference/ReferenceCustomAngleIxn.cpp
View file @ 855ece90
/* Portions copyright (c) 2010 Stanford University and Simbios. /* Portions copyright (c) 2010-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -39,16 +39,21 @@ using namespace std; ...@@ -39,16 +39,21 @@ using namespace std;
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceCustomAngleIxn::ReferenceCustomAngleIxn(const Lepton::ExpressionProgram& energyExpression, ReferenceCustomAngleIxn::ReferenceCustomAngleIxn(const Lepton::CompiledExpression& energyExpression,
const Lepton::ExpressionProgram& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) : const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) :
energyExpression(energyExpression), forceExpression(forceExpression), paramNames(parameterNames), globalParameters(globalParameters) { energyExpression(energyExpression), forceExpression(forceExpression) {
// --------------------------------------------------------------------------------------- energyTheta = ReferenceForce::getVariablePointer(this->energyExpression, "theta");
forceTheta = ReferenceForce::getVariablePointer(this->forceExpression, "theta");
// static const char* methodName = "\nReferenceCustomAngleIxn::ReferenceCustomAngleIxn"; numParameters = parameterNames.size();
for (int i = 0; i < (int) numParameters; i++) {
// --------------------------------------------------------------------------------------- energyParams.push_back(ReferenceForce::getVariablePointer(this->energyExpression, parameterNames[i]));
forceParams.push_back(ReferenceForce::getVariablePointer(this->forceExpression, parameterNames[i]));
}
for (map<string, double>::const_iterator iter = globalParameters.begin(); iter != globalParameters.end(); ++iter) {
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->energyExpression, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpression, iter->first), iter->second);
}
} }
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -91,9 +96,10 @@ void ReferenceCustomAngleIxn::calculateBondIxn( int* atomIndices, ...@@ -91,9 +96,10 @@ void ReferenceCustomAngleIxn::calculateBondIxn( int* atomIndices,
static const RealOpenMM one = 1.0; static const RealOpenMM one = 1.0;
RealOpenMM deltaR[2][ReferenceForce::LastDeltaRIndex]; RealOpenMM deltaR[2][ReferenceForce::LastDeltaRIndex];
map<string, double> variables = globalParameters; for (int i = 0; i < numParameters; i++) {
for (int i = 0; i < (int) paramNames.size(); ++i) ReferenceForce::setVariable(energyParams[i], parameters[i]);
variables[paramNames[i]] = parameters[i]; ReferenceForce::setVariable(forceParams[i], parameters[i]);
}
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -118,12 +124,13 @@ void ReferenceCustomAngleIxn::calculateBondIxn( int* atomIndices, ...@@ -118,12 +124,13 @@ void ReferenceCustomAngleIxn::calculateBondIxn( int* atomIndices,
angle = PI_M; angle = PI_M;
else else
angle = ACOS(cosine); angle = ACOS(cosine);
variables["theta"] = angle; ReferenceForce::setVariable(energyTheta, angle);
ReferenceForce::setVariable(forceTheta, angle);
// Compute the force and energy, and apply them to the atoms. // Compute the force and energy, and apply them to the atoms.
RealOpenMM energy = (RealOpenMM) energyExpression.evaluate(variables); RealOpenMM energy = (RealOpenMM) energyExpression.evaluate();
RealOpenMM dEdR = (RealOpenMM) forceExpression.evaluate(variables); RealOpenMM dEdR = (RealOpenMM) forceExpression.evaluate();
RealOpenMM termA = dEdR/(deltaR[0][ReferenceForce::R2Index]*rp); RealOpenMM termA = dEdR/(deltaR[0][ReferenceForce::R2Index]*rp);
RealOpenMM termC = -dEdR/(deltaR[1][ReferenceForce::R2Index]*rp); RealOpenMM termC = -dEdR/(deltaR[1][ReferenceForce::R2Index]*rp);
......
platforms/reference/src/SimTKReference/ReferenceCustomBondIxn.cpp
View file @ 855ece90
/* Portions copyright (c) 2009 Stanford University and Simbios. /* Portions copyright (c) 2009-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -40,16 +40,20 @@ using namespace OpenMM; ...@@ -40,16 +40,20 @@ using namespace OpenMM;
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceCustomBondIxn::ReferenceCustomBondIxn(const Lepton::ExpressionProgram& energyExpression, ReferenceCustomBondIxn::ReferenceCustomBondIxn(const Lepton::CompiledExpression& energyExpression,
const Lepton::ExpressionProgram& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) : const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) :
energyExpression(energyExpression), forceExpression(forceExpression), paramNames(parameterNames), globalParameters(globalParameters) { energyExpression(energyExpression), forceExpression(forceExpression) {
energyR = ReferenceForce::getVariablePointer(this->energyExpression, "r");
// --------------------------------------------------------------------------------------- forceR = ReferenceForce::getVariablePointer(this->forceExpression, "r");
numParameters = parameterNames.size();
// static const char* methodName = "\nReferenceCustomBondIxn::ReferenceCustomBondIxn"; for (int i = 0; i < (int) numParameters; i++) {
energyParams.push_back(ReferenceForce::getVariablePointer(this->energyExpression, parameterNames[i]));
// --------------------------------------------------------------------------------------- forceParams.push_back(ReferenceForce::getVariablePointer(this->forceExpression, parameterNames[i]));
}
for (map<string, double>::const_iterator iter = globalParameters.begin(); iter != globalParameters.end(); ++iter) {
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->energyExpression, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpression, iter->first), iter->second);
}
} }
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -95,9 +99,10 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices, ...@@ -95,9 +99,10 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices,
static const RealOpenMM half = 0.5; static const RealOpenMM half = 0.5;
RealOpenMM deltaR[ReferenceForce::LastDeltaRIndex]; RealOpenMM deltaR[ReferenceForce::LastDeltaRIndex];
map<string, double> variables = globalParameters; for (int i = 0; i < numParameters; i++) {
for (int i = 0; i < (int) paramNames.size(); ++i) ReferenceForce::setVariable(energyParams[i], parameters[i]);
variables[paramNames[i]] = parameters[i]; ReferenceForce::setVariable(forceParams[i], parameters[i]);
}
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -106,8 +111,10 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices, ...@@ -106,8 +111,10 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices,
int atomAIndex = atomIndices[0]; int atomAIndex = atomIndices[0];
int atomBIndex = atomIndices[1]; int atomBIndex = atomIndices[1];
ReferenceForce::getDeltaR( atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR ); ReferenceForce::getDeltaR( atomCoordinates[atomAIndex], atomCoordinates[atomBIndex], deltaR );
variables["r"] = deltaR[ReferenceForce::RIndex];
RealOpenMM dEdR = (RealOpenMM) forceExpression.evaluate(variables); ReferenceForce::setVariable(energyR, deltaR[ReferenceForce::RIndex]);
ReferenceForce::setVariable(forceR, deltaR[ReferenceForce::RIndex]);
RealOpenMM dEdR = (RealOpenMM) forceExpression.evaluate();
dEdR = deltaR[ReferenceForce::RIndex] > zero ? (dEdR/deltaR[ReferenceForce::RIndex]) : zero; dEdR = deltaR[ReferenceForce::RIndex] > zero ? (dEdR/deltaR[ReferenceForce::RIndex]) : zero;
forces[atomAIndex][0] += dEdR*deltaR[ReferenceForce::XIndex]; forces[atomAIndex][0] += dEdR*deltaR[ReferenceForce::XIndex];
...@@ -119,5 +126,5 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices, ...@@ -119,5 +126,5 @@ void ReferenceCustomBondIxn::calculateBondIxn( int* atomIndices,
forces[atomBIndex][2] -= dEdR*deltaR[ReferenceForce::ZIndex]; forces[atomBIndex][2] -= dEdR*deltaR[ReferenceForce::ZIndex];
if (totalEnergy != NULL) if (totalEnergy != NULL)
*totalEnergy += (RealOpenMM) energyExpression.evaluate(variables); *totalEnergy += (RealOpenMM) energyExpression.evaluate();
} }
platforms/reference/src/SimTKReference/ReferenceCustomDynamics.cpp
View file @ 855ece90
/* Portions copyright (c) 2011 Stanford University and Simbios. /* Portions copyright (c) 2011-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -252,12 +252,12 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve ...@@ -252,12 +252,12 @@ void ReferenceCustomDynamics::update(ContextImpl& context, int numberOfAtoms, ve
break; break;
} }
case CustomIntegrator::ConstrainPositions: { case CustomIntegrator::ConstrainPositions: {
getReferenceConstraintAlgorithm()->apply(numberOfAtoms, oldPos, atomCoordinates, inverseMasses); getReferenceConstraintAlgorithm()->apply(oldPos, atomCoordinates, inverseMasses);
oldPos = atomCoordinates; oldPos = atomCoordinates;
break; break;
} }
case CustomIntegrator::ConstrainVelocities: { case CustomIntegrator::ConstrainVelocities: {
getReferenceConstraintAlgorithm()->applyToVelocities(numberOfAtoms, oldPos, velocities, inverseMasses); getReferenceConstraintAlgorithm()->applyToVelocities(oldPos, velocities, inverseMasses);
break; break;
} }
case CustomIntegrator::UpdateContextState: { case CustomIntegrator::UpdateContextState: {
......
platforms/reference/src/SimTKReference/ReferenceCustomExternalIxn.cpp
View file @ 855ece90
/* Portions copyright (c) 2009 Stanford University and Simbios. /* Portions copyright (c) 2009-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -40,18 +40,37 @@ using namespace OpenMM; ...@@ -40,18 +40,37 @@ using namespace OpenMM;
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceCustomExternalIxn::ReferenceCustomExternalIxn(const Lepton::ExpressionProgram& energyExpression, ReferenceCustomExternalIxn::ReferenceCustomExternalIxn(const Lepton::CompiledExpression& energyExpression,
const Lepton::ExpressionProgram& forceExpressionX, const Lepton::ExpressionProgram& forceExpressionY, const Lepton::CompiledExpression& forceExpressionX, const Lepton::CompiledExpression& forceExpressionY,
const Lepton::ExpressionProgram& forceExpressionZ, const vector<string>& parameterNames, map<string, double> globalParameters) : const Lepton::CompiledExpression& forceExpressionZ, const vector<string>& parameterNames, map<string, double> globalParameters) :
energyExpression(energyExpression), forceExpressionX(forceExpressionX), forceExpressionY(forceExpressionY), energyExpression(energyExpression), forceExpressionX(forceExpressionX), forceExpressionY(forceExpressionY),
forceExpressionZ(forceExpressionZ), paramNames(parameterNames), globalParameters(globalParameters) { forceExpressionZ(forceExpressionZ) {
// --------------------------------------------------------------------------------------- energyX = ReferenceForce::getVariablePointer(this->energyExpression, "x");
energyY = ReferenceForce::getVariablePointer(this->energyExpression, "y");
// static const char* methodName = "\nReferenceCustomExternalIxn::ReferenceCustomExternalIxn"; energyZ = ReferenceForce::getVariablePointer(this->energyExpression, "z");
forceXX = ReferenceForce::getVariablePointer(this->forceExpressionX, "x");
// --------------------------------------------------------------------------------------- forceXY = ReferenceForce::getVariablePointer(this->forceExpressionX, "y");
forceXZ = ReferenceForce::getVariablePointer(this->forceExpressionX, "z");
forceYX = ReferenceForce::getVariablePointer(this->forceExpressionY, "x");
forceYY = ReferenceForce::getVariablePointer(this->forceExpressionY, "y");
forceYZ = ReferenceForce::getVariablePointer(this->forceExpressionY, "z");
forceZX = ReferenceForce::getVariablePointer(this->forceExpressionZ, "x");
forceZY = ReferenceForce::getVariablePointer(this->forceExpressionZ, "y");
forceZZ = ReferenceForce::getVariablePointer(this->forceExpressionZ, "z");
numParameters = parameterNames.size();
for (int i = 0; i < (int) numParameters; i++) {
energyParams.push_back(ReferenceForce::getVariablePointer(this->energyExpression, parameterNames[i]));
forceXParams.push_back(ReferenceForce::getVariablePointer(this->forceExpressionX, parameterNames[i]));
forceYParams.push_back(ReferenceForce::getVariablePointer(this->forceExpressionY, parameterNames[i]));
forceZParams.push_back(ReferenceForce::getVariablePointer(this->forceExpressionZ, parameterNames[i]));
}
for (map<string, double>::const_iterator iter = globalParameters.begin(); iter != globalParameters.end(); ++iter) {
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->energyExpression, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpressionX, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpressionY, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpressionZ, iter->first), iter->second);
}
} }
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -90,18 +109,30 @@ void ReferenceCustomExternalIxn::calculateForce( int atomIndex, ...@@ -90,18 +109,30 @@ void ReferenceCustomExternalIxn::calculateForce( int atomIndex,
static const std::string methodName = "\nReferenceCustomExternalIxn::calculateBondIxn"; static const std::string methodName = "\nReferenceCustomExternalIxn::calculateBondIxn";
map<string, double> variables = globalParameters; for (int i = 0; i < numParameters; i++) {
for (int i = 0; i < (int) paramNames.size(); ++i) ReferenceForce::setVariable(energyParams[i], parameters[i]);
variables[paramNames[i]] = parameters[i]; ReferenceForce::setVariable(forceXParams[i], parameters[i]);
variables["x"] = atomCoordinates[atomIndex][0]; ReferenceForce::setVariable(forceYParams[i], parameters[i]);
variables["y"] = atomCoordinates[atomIndex][1]; ReferenceForce::setVariable(forceZParams[i], parameters[i]);
variables["z"] = atomCoordinates[atomIndex][2]; }
ReferenceForce::setVariable(energyX, atomCoordinates[atomIndex][0]);
ReferenceForce::setVariable(energyY, atomCoordinates[atomIndex][1]);
ReferenceForce::setVariable(energyZ, atomCoordinates[atomIndex][2]);
ReferenceForce::setVariable(forceXX, atomCoordinates[atomIndex][0]);
ReferenceForce::setVariable(forceXY, atomCoordinates[atomIndex][1]);
ReferenceForce::setVariable(forceXZ, atomCoordinates[atomIndex][2]);
ReferenceForce::setVariable(forceYX, atomCoordinates[atomIndex][0]);
ReferenceForce::setVariable(forceYY, atomCoordinates[atomIndex][1]);
ReferenceForce::setVariable(forceYZ, atomCoordinates[atomIndex][2]);
ReferenceForce::setVariable(forceZX, atomCoordinates[atomIndex][0]);
ReferenceForce::setVariable(forceZY, atomCoordinates[atomIndex][1]);
ReferenceForce::setVariable(forceZZ, atomCoordinates[atomIndex][2]);
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
forces[atomIndex][0] -= (RealOpenMM) forceExpressionX.evaluate(variables); forces[atomIndex][0] -= (RealOpenMM) forceExpressionX.evaluate();
forces[atomIndex][1] -= (RealOpenMM) forceExpressionY.evaluate(variables); forces[atomIndex][1] -= (RealOpenMM) forceExpressionY.evaluate();
forces[atomIndex][2] -= (RealOpenMM) forceExpressionZ.evaluate(variables); forces[atomIndex][2] -= (RealOpenMM) forceExpressionZ.evaluate();
if (energy != NULL) if (energy != NULL)
*energy += (RealOpenMM) energyExpression.evaluate(variables); *energy += (RealOpenMM) energyExpression.evaluate();
} }
platforms/reference/src/SimTKReference/ReferenceCustomNonbondedIxn.cpp
View file @ 855ece90
/* Portions copyright (c) 2009 Stanford University and Simbios. /* Portions copyright (c) 2009-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -45,8 +45,8 @@ using OpenMM::RealVec; ...@@ -45,8 +45,8 @@ using OpenMM::RealVec;
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceCustomNonbondedIxn::ReferenceCustomNonbondedIxn(const Lepton::ExpressionProgram& energyExpression, ReferenceCustomNonbondedIxn::ReferenceCustomNonbondedIxn(const Lepton::CompiledExpression& energyExpression,
const Lepton::ExpressionProgram& forceExpression, const vector<string>& parameterNames) : const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames) :
cutoff(false), useSwitch(false), periodic(false), energyExpression(energyExpression), forceExpression(forceExpression), paramNames(parameterNames) { cutoff(false), useSwitch(false), periodic(false), energyExpression(energyExpression), forceExpression(forceExpression), paramNames(parameterNames) {
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -55,11 +55,14 @@ ReferenceCustomNonbondedIxn::ReferenceCustomNonbondedIxn(const Lepton::Expressio ...@@ -55,11 +55,14 @@ ReferenceCustomNonbondedIxn::ReferenceCustomNonbondedIxn(const Lepton::Expressio
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
energyR = ReferenceForce::getVariablePointer(this->energyExpression, "r");
forceR = ReferenceForce::getVariablePointer(this->forceExpression, "r");
for (int i = 0; i < (int) paramNames.size(); i++) { for (int i = 0; i < (int) paramNames.size(); i++) {
for (int j = 1; j < 3; j++) { for (int j = 1; j < 3; j++) {
stringstream name; stringstream name;
name << paramNames[i] << j; name << paramNames[i] << j;
particleParamNames.push_back(name.str()); energyParticleParams.push_back(ReferenceForce::getVariablePointer(this->energyExpression, name.str()));
forceParticleParams.push_back(ReferenceForce::getVariablePointer(this->forceExpression, name.str()));
} }
} }
} }
...@@ -166,9 +169,12 @@ void ReferenceCustomNonbondedIxn::setUseSwitchingFunction( RealOpenMM distance ) ...@@ -166,9 +169,12 @@ void ReferenceCustomNonbondedIxn::setUseSwitchingFunction( RealOpenMM distance )
void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates, void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<RealVec>& atomCoordinates,
RealOpenMM** atomParameters, vector<set<int> >& exclusions, RealOpenMM** atomParameters, vector<set<int> >& exclusions,
RealOpenMM* fixedParameters, const map<string, double>& globalParameters, vector<RealVec>& forces, RealOpenMM* fixedParameters, const map<string, double>& globalParameters, vector<RealVec>& forces,
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const { RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) {
map<string, double> variables = globalParameters; for (map<string, double>::const_iterator iter = globalParameters.begin(); iter != globalParameters.end(); ++iter) {
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(energyExpression, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(forceExpression, iter->first), iter->second);
}
if (interactionGroups.size() > 0) { if (interactionGroups.size() > 0) {
// The user has specified interaction groups, so compute only the requested interactions. // The user has specified interaction groups, so compute only the requested interactions.
...@@ -182,10 +188,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re ...@@ -182,10 +188,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
if (*atom1 > *atom2 && set1.find(*atom2) != set1.end() && set2.find(*atom1) != set2.end()) if (*atom1 > *atom2 && set1.find(*atom2) != set1.end() && set2.find(*atom1) != set2.end())
continue; // Both atoms are in both sets, so skip duplicate interactions. continue; // Both atoms are in both sets, so skip duplicate interactions.
for (int j = 0; j < (int) paramNames.size(); j++) { for (int j = 0; j < (int) paramNames.size(); j++) {
variables[particleParamNames[j*2]] = atomParameters[*atom1][j]; ReferenceForce::setVariable(energyParticleParams[j*2], atomParameters[*atom1][j]);
variables[particleParamNames[j*2+1]] = atomParameters[*atom2][j]; ReferenceForce::setVariable(energyParticleParams[j*2+1], atomParameters[*atom2][j]);
ReferenceForce::setVariable(forceParticleParams[j*2], atomParameters[*atom1][j]);
ReferenceForce::setVariable(forceParticleParams[j*2+1], atomParameters[*atom2][j]);
} }
calculateOneIxn(*atom1, *atom2, atomCoordinates, variables, forces, energyByAtom, totalEnergy); calculateOneIxn(*atom1, *atom2, atomCoordinates, forces, energyByAtom, totalEnergy);
} }
} }
} }
...@@ -196,10 +204,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re ...@@ -196,10 +204,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
for (int i = 0; i < (int) neighborList->size(); i++) { for (int i = 0; i < (int) neighborList->size(); i++) {
OpenMM::AtomPair pair = (*neighborList)[i]; OpenMM::AtomPair pair = (*neighborList)[i];
for (int j = 0; j < (int) paramNames.size(); j++) { for (int j = 0; j < (int) paramNames.size(); j++) {
variables[particleParamNames[j*2]] = atomParameters[pair.first][j]; ReferenceForce::setVariable(energyParticleParams[j*2], atomParameters[pair.first][j]);
variables[particleParamNames[j*2+1]] = atomParameters[pair.second][j]; ReferenceForce::setVariable(energyParticleParams[j*2+1], atomParameters[pair.second][j]);
ReferenceForce::setVariable(forceParticleParams[j*2], atomParameters[pair.first][j]);
ReferenceForce::setVariable(forceParticleParams[j*2+1], atomParameters[pair.second][j]);
} }
calculateOneIxn(pair.first, pair.second, atomCoordinates, variables, forces, energyByAtom, totalEnergy); calculateOneIxn(pair.first, pair.second, atomCoordinates, forces, energyByAtom, totalEnergy);
} }
} }
else { else {
...@@ -209,10 +219,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re ...@@ -209,10 +219,12 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
for (int jj = ii+1; jj < numberOfAtoms; jj++) { for (int jj = ii+1; jj < numberOfAtoms; jj++) {
if (exclusions[jj].find(ii) == exclusions[jj].end()) { if (exclusions[jj].find(ii) == exclusions[jj].end()) {
for (int j = 0; j < (int) paramNames.size(); j++) { for (int j = 0; j < (int) paramNames.size(); j++) {
variables[particleParamNames[j*2]] = atomParameters[ii][j]; ReferenceForce::setVariable(energyParticleParams[j*2], atomParameters[ii][j]);
variables[particleParamNames[j*2+1]] = atomParameters[jj][j]; ReferenceForce::setVariable(energyParticleParams[j*2+1], atomParameters[jj][j]);
ReferenceForce::setVariable(forceParticleParams[j*2], atomParameters[ii][j]);
ReferenceForce::setVariable(forceParticleParams[j*2+1], atomParameters[jj][j]);
} }
calculateOneIxn(ii, jj, atomCoordinates, variables, forces, energyByAtom, totalEnergy); calculateOneIxn(ii, jj, atomCoordinates, forces, energyByAtom, totalEnergy);
} }
} }
} }
...@@ -233,9 +245,8 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re ...@@ -233,9 +245,8 @@ void ReferenceCustomNonbondedIxn::calculatePairIxn( int numberOfAtoms, vector<Re
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
void ReferenceCustomNonbondedIxn::calculateOneIxn( int ii, int jj, vector<RealVec>& atomCoordinates, void ReferenceCustomNonbondedIxn::calculateOneIxn( int ii, int jj, vector<RealVec>& atomCoordinates, vector<RealVec>& forces,
map<string, double>& variables, vector<RealVec>& forces, RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) {
RealOpenMM* energyByAtom, RealOpenMM* totalEnergy ) const {
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -266,9 +277,10 @@ void ReferenceCustomNonbondedIxn::calculateOneIxn( int ii, int jj, vector<RealVe ...@@ -266,9 +277,10 @@ void ReferenceCustomNonbondedIxn::calculateOneIxn( int ii, int jj, vector<RealVe
// accumulate forces // accumulate forces
variables["r"] = r; ReferenceForce::setVariable(energyR, r);
RealOpenMM dEdR = (RealOpenMM) (forceExpression.evaluate(variables)/(deltaR[ReferenceForce::RIndex])); ReferenceForce::setVariable(forceR, r);
RealOpenMM energy = (RealOpenMM) energyExpression.evaluate(variables); RealOpenMM dEdR = (RealOpenMM) (forceExpression.evaluate()/(deltaR[ReferenceForce::RIndex]));
RealOpenMM energy = (RealOpenMM) energyExpression.evaluate();
if (useSwitch) { if (useSwitch) {
if (r > switchingDistance) { if (r > switchingDistance) {
RealOpenMM t = (r-switchingDistance)/(cutoffDistance-switchingDistance); RealOpenMM t = (r-switchingDistance)/(cutoffDistance-switchingDistance);
......
platforms/reference/src/SimTKReference/ReferenceCustomTorsionIxn.cpp
View file @ 855ece90
/* Portions copyright (c) 2010 Stanford University and Simbios. /* Portions copyright (c) 2010-2013 Stanford University and Simbios.
* Contributors: Peter Eastman * Contributors: Peter Eastman
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -39,16 +39,21 @@ using namespace OpenMM; ...@@ -39,16 +39,21 @@ using namespace OpenMM;
--------------------------------------------------------------------------------------- */ --------------------------------------------------------------------------------------- */
ReferenceCustomTorsionIxn::ReferenceCustomTorsionIxn(const Lepton::ExpressionProgram& energyExpression, ReferenceCustomTorsionIxn::ReferenceCustomTorsionIxn(const Lepton::CompiledExpression& energyExpression,
const Lepton::ExpressionProgram& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) : const Lepton::CompiledExpression& forceExpression, const vector<string>& parameterNames, map<string, double> globalParameters) :
energyExpression(energyExpression), forceExpression(forceExpression), paramNames(parameterNames), globalParameters(globalParameters) { energyExpression(energyExpression), forceExpression(forceExpression) {
// --------------------------------------------------------------------------------------- energyTheta = ReferenceForce::getVariablePointer(this->energyExpression, "theta");
forceTheta = ReferenceForce::getVariablePointer(this->forceExpression, "theta");
// static const char* methodName = "\nReferenceCustomTorsionIxn::ReferenceCustomTorsionIxn"; numParameters = parameterNames.size();
for (int i = 0; i < (int) numParameters; i++) {
// --------------------------------------------------------------------------------------- energyParams.push_back(ReferenceForce::getVariablePointer(this->energyExpression, parameterNames[i]));
forceParams.push_back(ReferenceForce::getVariablePointer(this->forceExpression, parameterNames[i]));
}
for (map<string, double>::const_iterator iter = globalParameters.begin(); iter != globalParameters.end(); ++iter) {
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->energyExpression, iter->first), iter->second);
ReferenceForce::setVariable(ReferenceForce::getVariablePointer(this->forceExpression, iter->first), iter->second);
}
} }
/**--------------------------------------------------------------------------------------- /**---------------------------------------------------------------------------------------
...@@ -91,9 +96,10 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices, ...@@ -91,9 +96,10 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices,
static const RealOpenMM one = 1.0; static const RealOpenMM one = 1.0;
RealOpenMM deltaR[3][ReferenceForce::LastDeltaRIndex]; RealOpenMM deltaR[3][ReferenceForce::LastDeltaRIndex];
map<string, double> variables = globalParameters; for (int i = 0; i < numParameters; i++) {
for (int i = 0; i < (int) paramNames.size(); ++i) ReferenceForce::setVariable(energyParams[i], parameters[i]);
variables[paramNames[i]] = parameters[i]; ReferenceForce::setVariable(forceParams[i], parameters[i]);
}
// --------------------------------------------------------------------------------------- // ---------------------------------------------------------------------------------------
...@@ -118,13 +124,13 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices, ...@@ -118,13 +124,13 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices,
RealOpenMM dotDihedral; RealOpenMM dotDihedral;
RealOpenMM signOfAngle; RealOpenMM signOfAngle;
variables["theta"] = getDihedralAngleBetweenThreeVectors(deltaR[0], deltaR[1], deltaR[2], RealOpenMM angle = getDihedralAngleBetweenThreeVectors(deltaR[0], deltaR[1], deltaR[2], crossProduct, &dotDihedral, deltaR[0], &signOfAngle, 1);
crossProduct, &dotDihedral, deltaR[0], ReferenceForce::setVariable(energyTheta, angle);
&signOfAngle, 1); ReferenceForce::setVariable(forceTheta, angle);
// evaluate delta angle, dE/d(angle) // evaluate delta angle, dE/d(angle)
RealOpenMM dEdAngle = (RealOpenMM) forceExpression.evaluate(variables); RealOpenMM dEdAngle = (RealOpenMM) forceExpression.evaluate();
// compute force // compute force
...@@ -166,6 +172,6 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices, ...@@ -166,6 +172,6 @@ void ReferenceCustomTorsionIxn::calculateBondIxn( int* atomIndices,
// accumulate energies // accumulate energies
if (totalEnergy != NULL) if (totalEnergy != NULL)
*totalEnergy += (RealOpenMM) energyExpression.evaluate(variables); *totalEnergy += (RealOpenMM) energyExpression.evaluate();
} }
platforms/reference/src/SimTKReference/ReferenceForce.cpp
View file @ 855ece90
/* Portions copyright (c) 2006 Stanford University and Simbios. /* Portions copyright (c) 2006-2013 Stanford University and Simbios.
* Contributors: Pande Group * Contributors: Pande Group
* *
* Permission is hereby granted, free of charge, to any person obtaining * Permission is hereby granted, free of charge, to any person obtaining
...@@ -161,3 +161,14 @@ void ReferenceForce::getDeltaROnly( const RealOpenMM* atomCoordinatesI, ...@@ -161,3 +161,14 @@ void ReferenceForce::getDeltaROnly( const RealOpenMM* atomCoordinatesI,
deltaR[YIndex] = atomCoordinatesJ[1] - atomCoordinatesI[1]; deltaR[YIndex] = atomCoordinatesJ[1] - atomCoordinatesI[1];
deltaR[ZIndex] = atomCoordinatesJ[2] - atomCoordinatesI[2]; deltaR[ZIndex] = atomCoordinatesJ[2] - atomCoordinatesI[2];
} }
double* ReferenceForce::getVariablePointer(Lepton::CompiledExpression& expression, const std::string& name) {
if (expression.getVariables().find(name) == expression.getVariables().end())
return NULL;
return &expression.getVariableReference(name);
}
void ReferenceForce::setVariable(double* pointer, double value) {
if (pointer != NULL)
*pointer = value;
}
platforms/reference/src/SimTKReference/ReferenceLJCoulombIxn.cpp
View file @ 855ece90
...@@ -31,7 +31,7 @@ ...@@ -31,7 +31,7 @@
#include "SimTKOpenMMUtilities.h" #include "SimTKOpenMMUtilities.h"
#include "ReferenceLJCoulombIxn.h" #include "ReferenceLJCoulombIxn.h"
#include "ReferenceForce.h" #include "ReferenceForce.h"
#include "PME.h" #include "ReferencePME.h"
// In case we're using some primitive version of Visual Studio this will // In case we're using some primitive version of Visual Studio this will
// make sure that erf() and erfc() are defined. // make sure that erf() and erfc() are defined.
...@@ -233,7 +233,10 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec> ...@@ -233,7 +233,10 @@ void ReferenceLJCoulombIxn::calculateEwaldIxn(int numberOfAtoms, vector<RealVec>
pme_init(&pmedata,alphaEwald,numberOfAtoms,meshDim,5,1); pme_init(&pmedata,alphaEwald,numberOfAtoms,meshDim,5,1);
pme_exec(pmedata,atomCoordinates,forces,atomParameters,periodicBoxSize,&recipEnergy,virial); vector<RealOpenMM> charges(numberOfAtoms);
for (int i = 0; i < numberOfAtoms; i++)
charges[i] = atomParameters[i][QIndex];
pme_exec(pmedata,atomCoordinates,forces,charges,periodicBoxSize,&recipEnergy,virial);
if( totalEnergy ) if( totalEnergy )
*totalEnergy += recipEnergy; *totalEnergy += recipEnergy;
......
platforms/reference/src/SimTKReference/ReferenceNeighborList.cpp
View file @ 855ece90
...@@ -44,9 +44,7 @@ void OPENMM_EXPORT computeNeighborListNaive( ...@@ -44,9 +44,7 @@ void OPENMM_EXPORT computeNeighborListNaive(
bool usePeriodic, bool usePeriodic,
double maxDistance, double maxDistance,
double minDistance, double minDistance,
bool reportSymmetricPairs bool reportSymmetricPairs) {
)
{
neighborList.clear(); neighborList.clear();
double maxDistanceSquared = maxDistance * maxDistance; double maxDistanceSquared = maxDistance * maxDistance;
...@@ -102,15 +100,19 @@ public: ...@@ -102,15 +100,19 @@ public:
nx = (int) floor(periodicBoxSize[0]/voxelSizeX+0.5); nx = (int) floor(periodicBoxSize[0]/voxelSizeX+0.5);
ny = (int) floor(periodicBoxSize[1]/voxelSizeY+0.5); ny = (int) floor(periodicBoxSize[1]/voxelSizeY+0.5);
nz = (int) floor(periodicBoxSize[2]/voxelSizeZ+0.5); nz = (int) floor(periodicBoxSize[2]/voxelSizeZ+0.5);
voxelSizeX = periodicBoxSize[0]/nx;
voxelSizeY = periodicBoxSize[1]/ny;
voxelSizeZ = periodicBoxSize[2]/nz;
} }
} }
void insert(const AtomIndex& item, const RealVec& location) void insert(const AtomIndex& item, const RealVec& location)
{ {
VoxelIndex voxelIndex = getVoxelIndex(location); VoxelIndex voxelIndex = getVoxelIndex(location);
if ( voxelMap.find(voxelIndex) == voxelMap.end() ) voxelMap[voxelIndex] = Voxel(); if (voxelMap.find(voxelIndex) == voxelMap.end())
voxelMap[voxelIndex] = Voxel();
Voxel& voxel = voxelMap.find(voxelIndex)->second; Voxel& voxel = voxelMap.find(voxelIndex)->second;
voxel.push_back( VoxelItem(&location, item) ); voxel.push_back(VoxelItem(&location, item));
} }
...@@ -180,8 +182,9 @@ public: ...@@ -180,8 +182,9 @@ public:
voxelIndex.y = (y+ny)%ny; voxelIndex.y = (y+ny)%ny;
voxelIndex.z = (z+nz)%nz; voxelIndex.z = (z+nz)%nz;
} }
if (voxelMap.find(voxelIndex) == voxelMap.end()) continue; // no such voxel; skip const map<VoxelIndex, Voxel>::const_iterator voxelEntry = voxelMap.find(voxelIndex);
const Voxel& voxel = voxelMap.find(voxelIndex)->second; if (voxelEntry == voxelMap.end()) continue; // no such voxel; skip
const Voxel& voxel = voxelEntry->second;
for (Voxel::const_iterator itemIter = voxel.begin(); itemIter != voxel.end(); ++itemIter) for (Voxel::const_iterator itemIter = voxel.begin(); itemIter != voxel.end(); ++itemIter)
{ {
const AtomIndex atomJ = itemIter->second; const AtomIndex atomJ = itemIter->second;
...@@ -190,13 +193,13 @@ public: ...@@ -190,13 +193,13 @@ public:
// Ignore self hits // Ignore self hits
if (atomI == atomJ) continue; if (atomI == atomJ) continue;
// Ignore exclusions.
if (exclusions[atomI].find(atomJ) != exclusions[atomI].end()) continue;
double dSquared = compPairDistanceSquared(locationI, locationJ, periodicBoxSize, usePeriodic); double dSquared = compPairDistanceSquared(locationI, locationJ, periodicBoxSize, usePeriodic);
if (dSquared > maxDistanceSquared) continue; if (dSquared > maxDistanceSquared) continue;
if (dSquared < minDistanceSquared) continue; if (dSquared < minDistanceSquared) continue;
// Ignore exclusions.
if (exclusions[atomI].find(atomJ) != exclusions[atomI].end()) continue;
neighbors.push_back( AtomPair(atomI, atomJ) ); neighbors.push_back( AtomPair(atomI, atomJ) );
if (reportSymmetricPairs) if (reportSymmetricPairs)
neighbors.push_back( AtomPair(atomJ, atomI) ); neighbors.push_back( AtomPair(atomJ, atomI) );
...@@ -234,9 +237,9 @@ void OPENMM_EXPORT computeNeighborListVoxelHash( ...@@ -234,9 +237,9 @@ void OPENMM_EXPORT computeNeighborListVoxelHash(
if (!usePeriodic) if (!usePeriodic)
edgeSizeX = edgeSizeY = edgeSizeZ = maxDistance; // TODO - adjust this as needed edgeSizeX = edgeSizeY = edgeSizeZ = maxDistance; // TODO - adjust this as needed
else { else {
edgeSizeX = periodicBoxSize[0]/floor(periodicBoxSize[0]/maxDistance); edgeSizeX = 0.5*periodicBoxSize[0]/floor(periodicBoxSize[0]/maxDistance);
edgeSizeY = periodicBoxSize[1]/floor(periodicBoxSize[1]/maxDistance); edgeSizeY = 0.5*periodicBoxSize[1]/floor(periodicBoxSize[1]/maxDistance);
edgeSizeZ = periodicBoxSize[2]/floor(periodicBoxSize[2]/maxDistance); edgeSizeZ = 0.5*periodicBoxSize[2]/floor(periodicBoxSize[2]/maxDistance);
} }
VoxelHash voxelHash(edgeSizeX, edgeSizeY, edgeSizeZ, periodicBoxSize, usePeriodic); VoxelHash voxelHash(edgeSizeX, edgeSizeY, edgeSizeZ, periodicBoxSize, usePeriodic);
for (AtomIndex atomJ = 0; atomJ < (AtomIndex) nAtoms; ++atomJ) // use "j", because j > i for pairs for (AtomIndex atomJ = 0; atomJ < (AtomIndex) nAtoms; ++atomJ) // use "j", because j > i for pairs
......
platforms/reference/src/SimTKReference/PME.cpp → platforms/reference/src/SimTKReference/ReferencePME.cpp
View file @ 855ece90
...@@ -33,7 +33,7 @@ ...@@ -33,7 +33,7 @@
#include <stdio.h> #include <stdio.h>
#include <stdlib.h> #include <stdlib.h>
#include "PME.h" #include "ReferencePME.h"
#include "fftpack.h" #include "fftpack.h"
using std::vector; using std::vector;
...@@ -317,10 +317,8 @@ pme_update_bsplines(pme_t pme) ...@@ -317,10 +317,8 @@ pme_update_bsplines(pme_t pme)
static void static void
pme_grid_spread_charge(pme_t pme, pme_grid_spread_charge(pme_t pme, vector<RealOpenMM>& charges)
RealOpenMM ** atomParameters)
{ {
static const int QIndex = 2; // atom charges are stored in atomParameters[atomID][2]
int order; int order;
int i; int i;
int ix,iy,iz; int ix,iy,iz;
...@@ -342,7 +340,7 @@ pme_grid_spread_charge(pme_t pme, ...@@ -342,7 +340,7 @@ pme_grid_spread_charge(pme_t pme,
for(i=0;i<pme->natoms;i++) for(i=0;i<pme->natoms;i++)
{ {
q = atomParameters[i][QIndex]; q = charges[i];
/* Grid index for the actual atom position */ /* Grid index for the actual atom position */
x0index = pme->particleindex[i][0]; x0index = pme->particleindex[i][0];
...@@ -523,10 +521,9 @@ pme_reciprocal_convolution(pme_t pme, ...@@ -523,10 +521,9 @@ pme_reciprocal_convolution(pme_t pme,
static void static void
pme_grid_interpolate_force(pme_t pme, pme_grid_interpolate_force(pme_t pme,
const RealOpenMM periodicBoxSize[3], const RealOpenMM periodicBoxSize[3],
RealOpenMM ** atomParameters, vector<RealOpenMM>& charges,
vector<RealVec>& forces) vector<RealVec>& forces)
{ {
static const int QIndex = 2; // atom charges are stored in atomParameters[atomID][2]
int i; int i;
int ix,iy,iz; int ix,iy,iz;
int x0index,y0index,z0index; int x0index,y0index,z0index;
...@@ -558,7 +555,7 @@ pme_grid_interpolate_force(pme_t pme, ...@@ -558,7 +555,7 @@ pme_grid_interpolate_force(pme_t pme,
{ {
fx = fy = fz = 0; fx = fy = fz = 0;
q = atomParameters[i][QIndex]; q = charges[i];
/* Grid index for the actual atom position */ /* Grid index for the actual atom position */
x0index = pme->particleindex[i][0]; x0index = pme->particleindex[i][0];
...@@ -671,7 +668,7 @@ pme_init(pme_t * ppme, ...@@ -671,7 +668,7 @@ pme_init(pme_t * ppme,
int pme_exec(pme_t pme, int pme_exec(pme_t pme,
vector<RealVec>& atomCoordinates, vector<RealVec>& atomCoordinates,
vector<RealVec>& forces, vector<RealVec>& forces,
RealOpenMM ** atomParameters, vector<RealOpenMM>& charges,
const RealOpenMM periodicBoxSize[3], const RealOpenMM periodicBoxSize[3],
RealOpenMM * energy, RealOpenMM * energy,
RealOpenMM pme_virial[3][3]) RealOpenMM pme_virial[3][3])
...@@ -692,7 +689,7 @@ int pme_exec(pme_t pme, ...@@ -692,7 +689,7 @@ int pme_exec(pme_t pme,
pme_update_bsplines(pme); pme_update_bsplines(pme);
/* Spread the charges on grid (using newly calculated bsplines in the pme structure) */ /* Spread the charges on grid (using newly calculated bsplines in the pme structure) */
pme_grid_spread_charge(pme,atomParameters); pme_grid_spread_charge(pme, charges);
/* do 3d-fft */ /* do 3d-fft */
fftpack_exec_3d(pme->fftplan,FFTPACK_FORWARD,pme->grid,pme->grid); fftpack_exec_3d(pme->fftplan,FFTPACK_FORWARD,pme->grid,pme->grid);
...@@ -704,7 +701,7 @@ int pme_exec(pme_t pme, ...@@ -704,7 +701,7 @@ int pme_exec(pme_t pme,
fftpack_exec_3d(pme->fftplan,FFTPACK_BACKWARD,pme->grid,pme->grid); fftpack_exec_3d(pme->fftplan,FFTPACK_BACKWARD,pme->grid,pme->grid);
/* Get the particle forces from the grid and bsplines in the pme structure */ /* Get the particle forces from the grid and bsplines in the pme structure */
pme_grid_interpolate_force(pme,periodicBoxSize,atomParameters,forces); pme_grid_interpolate_force(pme,periodicBoxSize,charges,forces);
return 0; return 0;
} }
......
platforms/reference/src/SimTKReference/ReferenceSETTLEAlgorithm.cpp 0 → 100644
View file @ 855ece90
/* -------------------------------------------------------------------------- *
* OpenMM *
* -------------------------------------------------------------------------- *
* This is part of the OpenMM molecular simulation toolkit originating from *
* Simbios, the NIH National Center for Physics-Based Simulation of *
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2013 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* Permission is hereby granted, free of charge, to any person obtaining a *
* copy of this software and associated documentation files (the "Software"), *
* to deal in the Software without restriction, including without limitation *
* the rights to use, copy, modify, merge, publish, distribute, sublicense, *
* and/or sell copies of the Software, and to permit persons to whom the *
* Software is furnished to do so, subject to the following conditions: *
* *
* The above copyright notice and this permission notice shall be included in *
* all copies or substantial portions of the Software. *
* *
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR *
* IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, *
* FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL *
* THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, *
* DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR *
* OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE *
* USE OR OTHER DEALINGS IN THE SOFTWARE. *
* -------------------------------------------------------------------------- */
#include "ReferenceSETTLEAlgorithm.h"
using namespace OpenMM;
using namespace std;
ReferenceSETTLEAlgorithm::ReferenceSETTLEAlgorithm(const vector<int>& atom1, const vector<int>& atom2, const vector<int>& atom3,
const vector<RealOpenMM>& distance1, const vector<RealOpenMM>& distance2, vector<RealOpenMM>& masses, RealOpenMM tolerance) :
atom1(atom1), atom2(atom2), atom3(atom3), distance1(distance1), distance2(distance2), masses(masses), tolerance(tolerance) {
}
RealOpenMM ReferenceSETTLEAlgorithm::getTolerance() const {
return tolerance;
}
void ReferenceSETTLEAlgorithm::setTolerance(RealOpenMM tolerance) {
this->tolerance = tolerance;
}
void ReferenceSETTLEAlgorithm::apply(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& atomCoordinatesP, vector<RealOpenMM>& inverseMasses) {
for (int index = 0; index < (int) atom1.size(); ++index) {
RealVec apos0 = atomCoordinates[atom1[index]];
RealVec xp0 = atomCoordinatesP[atom1[index]]-apos0;
RealVec apos1 = atomCoordinates[atom2[index]];
RealVec xp1 = atomCoordinatesP[atom2[index]]-apos1;
RealVec apos2 = atomCoordinates[atom3[index]];
RealVec xp2 = atomCoordinatesP[atom3[index]]-apos2;
RealOpenMM m0 = masses[atom1[index]];
RealOpenMM m1 = masses[atom2[index]];
RealOpenMM m2 = masses[atom3[index]];
// Apply the SETTLE algorithm.
RealOpenMM xb0 = apos1[0]-apos0[0];
RealOpenMM yb0 = apos1[1]-apos0[1];
RealOpenMM zb0 = apos1[2]-apos0[2];
RealOpenMM xc0 = apos2[0]-apos0[0];
RealOpenMM yc0 = apos2[1]-apos0[1];
RealOpenMM zc0 = apos2[2]-apos0[2];
RealOpenMM invTotalMass = 1/(m0+m1+m2);
RealOpenMM xcom = (xp0[0]*m0 + (xb0+xp1[0])*m1 + (xc0+xp2[0])*m2) * invTotalMass;
RealOpenMM ycom = (xp0[1]*m0 + (yb0+xp1[1])*m1 + (yc0+xp2[1])*m2) * invTotalMass;
RealOpenMM zcom = (xp0[2]*m0 + (zb0+xp1[2])*m1 + (zc0+xp2[2])*m2) * invTotalMass;
RealOpenMM xa1 = xp0[0] - xcom;
RealOpenMM ya1 = xp0[1] - ycom;
RealOpenMM za1 = xp0[2] - zcom;
RealOpenMM xb1 = xb0 + xp1[0] - xcom;
RealOpenMM yb1 = yb0 + xp1[1] - ycom;
RealOpenMM zb1 = zb0 + xp1[2] - zcom;
RealOpenMM xc1 = xc0 + xp2[0] - xcom;
RealOpenMM yc1 = yc0 + xp2[1] - ycom;
RealOpenMM zc1 = zc0 + xp2[2] - zcom;
RealOpenMM xaksZd = yb0*zc0 - zb0*yc0;
RealOpenMM yaksZd = zb0*xc0 - xb0*zc0;
RealOpenMM zaksZd = xb0*yc0 - yb0*xc0;
RealOpenMM xaksXd = ya1*zaksZd - za1*yaksZd;
RealOpenMM yaksXd = za1*xaksZd - xa1*zaksZd;
RealOpenMM zaksXd = xa1*yaksZd - ya1*xaksZd;
RealOpenMM xaksYd = yaksZd*zaksXd - zaksZd*yaksXd;
RealOpenMM yaksYd = zaksZd*xaksXd - xaksZd*zaksXd;
RealOpenMM zaksYd = xaksZd*yaksXd - yaksZd*xaksXd;
RealOpenMM axlng = sqrt(xaksXd*xaksXd + yaksXd*yaksXd + zaksXd*zaksXd);
RealOpenMM aylng = sqrt(xaksYd*xaksYd + yaksYd*yaksYd + zaksYd*zaksYd);
RealOpenMM azlng = sqrt(xaksZd*xaksZd + yaksZd*yaksZd + zaksZd*zaksZd);
RealOpenMM trns11 = xaksXd / axlng;
RealOpenMM trns21 = yaksXd / axlng;
RealOpenMM trns31 = zaksXd / axlng;
RealOpenMM trns12 = xaksYd / aylng;
RealOpenMM trns22 = yaksYd / aylng;
RealOpenMM trns32 = zaksYd / aylng;
RealOpenMM trns13 = xaksZd / azlng;
RealOpenMM trns23 = yaksZd / azlng;
RealOpenMM trns33 = zaksZd / azlng;
RealOpenMM xb0d = trns11*xb0 + trns21*yb0 + trns31*zb0;
RealOpenMM yb0d = trns12*xb0 + trns22*yb0 + trns32*zb0;
RealOpenMM xc0d = trns11*xc0 + trns21*yc0 + trns31*zc0;
RealOpenMM yc0d = trns12*xc0 + trns22*yc0 + trns32*zc0;
RealOpenMM za1d = trns13*xa1 + trns23*ya1 + trns33*za1;
RealOpenMM xb1d = trns11*xb1 + trns21*yb1 + trns31*zb1;
RealOpenMM yb1d = trns12*xb1 + trns22*yb1 + trns32*zb1;
RealOpenMM zb1d = trns13*xb1 + trns23*yb1 + trns33*zb1;
RealOpenMM xc1d = trns11*xc1 + trns21*yc1 + trns31*zc1;
RealOpenMM yc1d = trns12*xc1 + trns22*yc1 + trns32*zc1;
RealOpenMM zc1d = trns13*xc1 + trns23*yc1 + trns33*zc1;
// --- Step2 A2' ---
RealOpenMM rc = 0.5*distance2[index];
RealOpenMM rb = sqrt(distance1[index]*distance1[index]-rc*rc);
RealOpenMM ra = rb*(m1+m2)*invTotalMass;
rb -= ra;
RealOpenMM sinphi = za1d / ra;
RealOpenMM cosphi = sqrt(1 - sinphi*sinphi);
RealOpenMM sinpsi = (zb1d - zc1d) / (2*rc*cosphi);
RealOpenMM cospsi = sqrt(1 - sinpsi*sinpsi);
RealOpenMM ya2d = ra*cosphi;
RealOpenMM xb2d = - rc*cospsi;
RealOpenMM yb2d = - rb*cosphi - rc*sinpsi*sinphi;
RealOpenMM yc2d = - rb*cosphi + rc*sinpsi*sinphi;
RealOpenMM xb2d2 = xb2d*xb2d;
RealOpenMM hh2 = 4.0f*xb2d2 + (yb2d-yc2d)*(yb2d-yc2d) + (zb1d-zc1d)*(zb1d-zc1d);
RealOpenMM deltx = 2.0f*xb2d + sqrt(4.0f*xb2d2 - hh2 + distance2[index]*distance2[index]);
xb2d -= deltx*0.5;
// --- Step3 al,be,ga ---
RealOpenMM alpha = (xb2d*(xb0d-xc0d) + yb0d*yb2d + yc0d*yc2d);
RealOpenMM beta = (xb2d*(yc0d-yb0d) + xb0d*yb2d + xc0d*yc2d);
RealOpenMM gamma = xb0d*yb1d - xb1d*yb0d + xc0d*yc1d - xc1d*yc0d;
RealOpenMM al2be2 = alpha*alpha + beta*beta;
RealOpenMM sintheta = (alpha*gamma - beta*sqrt(al2be2 - gamma*gamma)) / al2be2;
// --- Step4 A3' ---
RealOpenMM costheta = sqrt(1 - sintheta*sintheta);
RealOpenMM xa3d = - ya2d*sintheta;
RealOpenMM ya3d = ya2d*costheta;
RealOpenMM za3d = za1d;
RealOpenMM xb3d = xb2d*costheta - yb2d*sintheta;
RealOpenMM yb3d = xb2d*sintheta + yb2d*costheta;
RealOpenMM zb3d = zb1d;
RealOpenMM xc3d = - xb2d*costheta - yc2d*sintheta;
RealOpenMM yc3d = - xb2d*sintheta + yc2d*costheta;
RealOpenMM zc3d = zc1d;
// --- Step5 A3 ---
RealOpenMM xa3 = trns11*xa3d + trns12*ya3d + trns13*za3d;
RealOpenMM ya3 = trns21*xa3d + trns22*ya3d + trns23*za3d;
RealOpenMM za3 = trns31*xa3d + trns32*ya3d + trns33*za3d;
RealOpenMM xb3 = trns11*xb3d + trns12*yb3d + trns13*zb3d;
RealOpenMM yb3 = trns21*xb3d + trns22*yb3d + trns23*zb3d;
RealOpenMM zb3 = trns31*xb3d + trns32*yb3d + trns33*zb3d;
RealOpenMM xc3 = trns11*xc3d + trns12*yc3d + trns13*zc3d;
RealOpenMM yc3 = trns21*xc3d + trns22*yc3d + trns23*zc3d;
RealOpenMM zc3 = trns31*xc3d + trns32*yc3d + trns33*zc3d;
xp0[0] = xcom + xa3;
xp0[1] = ycom + ya3;
xp0[2] = zcom + za3;
xp1[0] = xcom + xb3 - xb0;
xp1[1] = ycom + yb3 - yb0;
xp1[2] = zcom + zb3 - zb0;
xp2[0] = xcom + xc3 - xc0;
xp2[1] = ycom + yc3 - yc0;
xp2[2] = zcom + zc3 - zc0;
// Record the new positions.
atomCoordinatesP[atom1[index]] = xp0+apos0;
atomCoordinatesP[atom2[index]] = xp1+apos1;
atomCoordinatesP[atom3[index]] = xp2+apos2;
}
}
void ReferenceSETTLEAlgorithm::applyToVelocities(vector<OpenMM::RealVec>& atomCoordinates, vector<OpenMM::RealVec>& velocities, vector<RealOpenMM>& inverseMasses) {
for (int index = 0; index < (int) atom1.size(); ++index) {
RealVec apos0 = atomCoordinates[atom1[index]];
RealVec apos1 = atomCoordinates[atom2[index]];
RealVec apos2 = atomCoordinates[atom3[index]];
RealVec v0 = velocities[atom1[index]];
RealVec v1 = velocities[atom2[index]];
RealVec v2 = velocities[atom3[index]];
// Compute intermediate quantities: the atom masses, the bond directions, the relative velocities,
// and the angle cosines and sines.
RealOpenMM mA = masses[atom1[index]];
RealOpenMM mB = masses[atom2[index]];
RealOpenMM mC = masses[atom3[index]];
RealVec eAB = apos1-apos0;
RealVec eBC = apos2-apos1;
RealVec eCA = apos0-apos2;
eAB /= sqrt(eAB[0]*eAB[0] + eAB[1]*eAB[1] + eAB[2]*eAB[2]);
eBC /= sqrt(eBC[0]*eBC[0] + eBC[1]*eBC[1] + eBC[2]*eBC[2]);
eCA /= sqrt(eCA[0]*eCA[0] + eCA[1]*eCA[1] + eCA[2]*eCA[2]);
RealOpenMM vAB = (v1[0]-v0[0])*eAB[0] + (v1[1]-v0[1])*eAB[1] + (v1[2]-v0[2])*eAB[2];
RealOpenMM vBC = (v2[0]-v1[0])*eBC[0] + (v2[1]-v1[1])*eBC[1] + (v2[2]-v1[2])*eBC[2];
RealOpenMM vCA = (v0[0]-v2[0])*eCA[0] + (v0[1]-v2[1])*eCA[1] + (v0[2]-v2[2])*eCA[2];
RealOpenMM cA = -(eAB[0]*eCA[0] + eAB[1]*eCA[1] + eAB[2]*eCA[2]);
RealOpenMM cB = -(eAB[0]*eBC[0] + eAB[1]*eBC[1] + eAB[2]*eBC[2]);
RealOpenMM cC = -(eBC[0]*eCA[0] + eBC[1]*eCA[1] + eBC[2]*eCA[2]);
RealOpenMM s2A = 1-cA*cA;
RealOpenMM s2B = 1-cB*cB;
RealOpenMM s2C = 1-cC*cC;
// Solve the equations. These are different from those in the SETTLE paper (JCC 13(8), pp. 952-962, 1992), because
// in going from equations B1 to B2, they make the assumption that mB=mC (but don't bother to mention they're
// making that assumption). We allow all three atoms to have different masses.
RealOpenMM mABCinv = 1/(mA*mB*mC);
RealOpenMM denom = (((s2A*mB+s2B*mA)*mC+(s2A*mB*mB+2*(cA*cB*cC+1)*mA*mB+s2B*mA*mA))*mC+s2C*mA*mB*(mA+mB))*mABCinv;
RealOpenMM tab = ((cB*cC*mA-cA*mB-cA*mC)*vCA + (cA*cC*mB-cB*mC-cB*mA)*vBC + (s2C*mA*mA*mB*mB*mABCinv+(mA+mB+mC))*vAB)/denom;
RealOpenMM tbc = ((cA*cB*mC-cC*mB-cC*mA)*vCA + (s2A*mB*mB*mC*mC*mABCinv+(mA+mB+mC))*vBC + (cA*cC*mB-cB*mA-cB*mC)*vAB)/denom;
RealOpenMM tca = ((s2B*mA*mA*mC*mC*mABCinv+(mA+mB+mC))*vCA + (cA*cB*mC-cC*mB-cC*mA)*vBC + (cB*cC*mA-cA*mB-cA*mC)*vAB)/denom;
v0 += (eAB*tab - eCA*tca)*inverseMasses[atom1[index]];
v1 += (eBC*tbc - eAB*tab)*inverseMasses[atom2[index]];
v2 += (eCA*tca - eBC*tbc)*inverseMasses[atom3[index]];
velocities[atom1[index]] = v0;
velocities[atom2[index]] = v1;
velocities[atom3[index]] = v2;
}
}
platforms/reference/src/SimTKReference/ReferenceShakeAlgorithm.cpp deleted 100644 → 0
View file @ 471bea82
/* Portions copyright (c) 2006-2009 Stanford University and Simbios.
* Contributors: Pande Group
*
* Permission is hereby granted, free of charge, to any person obtaining
* a copy of this software and associated documentation files (the
* "Software"), to deal in the Software without restriction, including
* without limitation the rights to use, copy, modify, merge, publish,
* distribute, sublicense, and/or sell copies of the Software, and to
* permit persons to whom the Software is furnished to do so, subject
* to the following conditions:
*
* The above copyright notice and this permission notice shall be included
* in all copies or substantial portions of the Software.
*
* THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS
* OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF
* MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT.
* IN NO EVENT SHALL THE AUTHORS, CONTRIBUTORS OR COPYRIGHT HOLDERS BE
* LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION
* OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION
* WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE.
*/
#include <string.h>
#include <sstream>
#include "SimTKOpenMMCommon.h"
#include "SimTKOpenMMUtilities.h"
#include "SimTKOpenMMLog.h"
#include "ReferenceShakeAlgorithm.h"
#include "ReferenceDynamics.h"
#include "openmm/OpenMMException.h"
using std::vector;
using OpenMM::RealVec;
/**---------------------------------------------------------------------------------------
ReferenceShakeAlgorithm constructor
@param numberOfConstraints number of constraints
@param atomIndices block of atom indices
@param shakeParameters Shake parameters
@param tolerance constraint tolerance
--------------------------------------------------------------------------------------- */
ReferenceShakeAlgorithm::ReferenceShakeAlgorithm( int numberOfConstraints,
int** atomIndices,
RealOpenMM* distance,
RealOpenMM tolerance){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::ReferenceShakeAlgorithm";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
static const RealOpenMM three = 3.0;
static const RealOpenMM oneM = -1.0;
static const int threeI = 3;
// ---------------------------------------------------------------------------------------
_numberOfConstraints = numberOfConstraints;
_atomIndices = atomIndices;
_distance = distance;
_maximumNumberOfIterations = 150;
_tolerance = tolerance;
_hasInitializedMasses = false;
// work arrays
if (_numberOfConstraints > 0) {
_r_ij = SimTKOpenMMUtilities::allocateTwoDRealOpenMMArray( numberOfConstraints, threeI, NULL,
1, zero, "r_ij" );
_d_ij2 = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "dij_2" );
_distanceTolerance = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "distanceTolerance" );
_reducedMasses = SimTKOpenMMUtilities::allocateOneDRealOpenMMArray( numberOfConstraints, NULL, 1, zero, "reducedMasses" );
}
}
/**---------------------------------------------------------------------------------------
ReferenceShakeAlgorithm destructor
--------------------------------------------------------------------------------------- */
ReferenceShakeAlgorithm::~ReferenceShakeAlgorithm( ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::~ReferenceShakeAlgorithm";
// ---------------------------------------------------------------------------------------
if (_numberOfConstraints > 0) {
SimTKOpenMMUtilities::freeTwoDRealOpenMMArray( _r_ij, "r_ij" );
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _d_ij2, "d_ij2" );
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _distanceTolerance, "distanceTolerance" );
SimTKOpenMMUtilities::freeOneDRealOpenMMArray( _reducedMasses, "reducedMasses" );
}
}
/**---------------------------------------------------------------------------------------
Get number of constraints
@return number of constraints
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::getNumberOfConstraints( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::getNumberOfConstraints";
// ---------------------------------------------------------------------------------------
return _numberOfConstraints;
}
/**---------------------------------------------------------------------------------------
Get maximum number of iterations
@return maximum number of iterations
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::getMaximumNumberOfIterations( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::getMaximumNumberOfIterations";
// ---------------------------------------------------------------------------------------
return _maximumNumberOfIterations;
}
/**---------------------------------------------------------------------------------------
Set maximum number of iterations
@param maximumNumberOfIterations new maximum number of iterations
--------------------------------------------------------------------------------------- */
void ReferenceShakeAlgorithm::setMaximumNumberOfIterations( int maximumNumberOfIterations ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::setMaximumNumberOfIterations";
// ---------------------------------------------------------------------------------------
_maximumNumberOfIterations = maximumNumberOfIterations;
}
/**---------------------------------------------------------------------------------------
Get tolerance
@return tolerance
--------------------------------------------------------------------------------------- */
RealOpenMM ReferenceShakeAlgorithm::getTolerance( void ) const {
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::getTolerance";
// ---------------------------------------------------------------------------------------
return _tolerance;
}
/**---------------------------------------------------------------------------------------
Set tolerance
@param tolerance new tolerance
--------------------------------------------------------------------------------------- */
void ReferenceShakeAlgorithm::setTolerance( RealOpenMM tolerance ){
// ---------------------------------------------------------------------------------------
// static const char* methodName = "\nReferenceShakeAlgorithm::setTolerance";
// ---------------------------------------------------------------------------------------
_tolerance = tolerance;;
}
/**---------------------------------------------------------------------------------------
Apply Shake algorithm
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param atomCoordinatesP atom coordinates prime
@param inverseMasses 1/mass
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::apply( int numberOfAtoms, vector<RealVec>& atomCoordinates,
vector<RealVec>& atomCoordinatesP,
vector<RealOpenMM>& inverseMasses ){
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nReferenceShakeAlgorithm::apply";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
static const RealOpenMM three = 3.0;
static const RealOpenMM oneM = -1.0;
static const RealOpenMM half = 0.5;
static const RealOpenMM epsilon6 = (RealOpenMM) 1.0e-06;
// ---------------------------------------------------------------------------------------
int numberOfConstraints = getNumberOfConstraints();
// temp arrays
RealOpenMM** r_ij = _r_ij;
RealOpenMM* d_ij2 = _d_ij2;
RealOpenMM* distanceTolerance = _distanceTolerance;
RealOpenMM* reducedMasses = _reducedMasses;
// calculate reduced masses on 1st pass
if( !_hasInitializedMasses ){
_hasInitializedMasses = true;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii][0];
int atomJ = _atomIndices[ii][1];
reducedMasses[ii] = half/( inverseMasses[atomI] + inverseMasses[atomJ] );
}
}
// setup: r_ij for each (i,j) constraint
RealOpenMM tolerance = getTolerance();
tolerance *= two;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii][0];
int atomJ = _atomIndices[ii][1];
for( int jj = 0; jj < 3; jj++ ){
r_ij[ii][jj] = atomCoordinates[atomI][jj] - atomCoordinates[atomJ][jj];
}
d_ij2[ii] = DOT3( r_ij[ii], r_ij[ii] );
distanceTolerance[ii] = d_ij2[ii]*tolerance;
if( distanceTolerance[ii] > zero ){
distanceTolerance[ii] = one/distanceTolerance[ii];
}
}
// main loop
int done = 0;
int iterations = 0;
int numberConverged = 0;
while( !done && iterations++ < getMaximumNumberOfIterations() ){
numberConverged = 0;
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii][0];
int atomJ = _atomIndices[ii][1];
RealOpenMM rp_ij[3];
for( int jj = 0; jj < 3; jj++ ){
rp_ij[jj] = atomCoordinatesP[atomI][jj] - atomCoordinatesP[atomJ][jj];
}
RealOpenMM rp2 = DOT3( rp_ij, rp_ij );
RealOpenMM dist2= _distance[ii]*_distance[ii];
RealOpenMM diff = dist2 - rp2;
int iconv = (int) ( FABS( diff )*distanceTolerance[ii] );
if( iconv ){
RealOpenMM rrpr = DOT3( rp_ij, r_ij[ii] );
RealOpenMM acor;
if( rrpr < d_ij2[ii]*epsilon6 ){
std::stringstream message;
message << iterations << " Error: sign of rrpr < 0?\n";
SimTKOpenMMLog::printMessage( message );
} else {
acor = reducedMasses[ii]*diff/rrpr;
for( int jj = 0; jj < 3; jj++ ){
RealOpenMM dr = acor*r_ij[ii][jj];
atomCoordinatesP[atomI][jj] += inverseMasses[atomI]*dr;
atomCoordinatesP[atomJ][jj] -= inverseMasses[atomJ]*dr;
}
}
} else {
numberConverged++;
}
}
if( numberConverged == _numberOfConstraints ){
done = true;
}
}
return (done ? SimTKOpenMMCommon::DefaultReturn : SimTKOpenMMCommon::ErrorReturn);
}
/**---------------------------------------------------------------------------------------
Apply constraint algorithm to velocities.
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param velocities atom velocities
@param inverseMasses 1/mass
@return SimTKOpenMMCommon::DefaultReturn if converge; else
return SimTKOpenMMCommon::ErrorReturn
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::applyToVelocities(int numberOfAtoms, std::vector<OpenMM::RealVec>& atomCoordinates,
std::vector<OpenMM::RealVec>& velocities, std::vector<RealOpenMM>& inverseMasses) {
throw OpenMM::OpenMMException("applyToVelocities is not implemented");
}
/**---------------------------------------------------------------------------------------
Report any violated constriants
@param numberOfAtoms number of atoms
@param atomCoordinates atom coordinates
@param message report
@return number of violated constraints
--------------------------------------------------------------------------------------- */
int ReferenceShakeAlgorithm::reportShake( int numberOfAtoms, vector<RealVec>& atomCoordinates,
std::stringstream& message ){
// ---------------------------------------------------------------------------------------
static const char* methodName = "\nReferenceShakeAlgorithm::reportShake";
static const RealOpenMM zero = 0.0;
static const RealOpenMM one = 1.0;
static const RealOpenMM two = 2.0;
static const RealOpenMM three = 3.0;
static const RealOpenMM oneM = -1.0;
static const RealOpenMM half = 0.5;
// ---------------------------------------------------------------------------------------
int numberOfConstraints = getNumberOfConstraints();
// loop over constraints calculating distance and comparing to
// expected distance -- report any contraints that are violated
int numberConverged = 0;
RealOpenMM tolerance = getTolerance();
for( int ii = 0; ii < _numberOfConstraints; ii++ ){
int atomI = _atomIndices[ii][0];
int atomJ = _atomIndices[ii][1];
RealOpenMM rp2 = zero;
for( int jj = 0; jj < 3; jj++ ){
rp2 += (atomCoordinates[atomI][jj] - atomCoordinates[atomJ][jj])*(atomCoordinates[atomI][jj] - atomCoordinates[atomJ][jj]);
}
RealOpenMM diff = FABS( rp2 - (_distance[ii]*_distance[ii]) );
if( diff > tolerance ){
message << ii << " constraint violated: " << atomI << " " << atomJ << "] d=" << SQRT( rp2 ) << " " << rp2 << " d0=" << _distance[ii];
message << " diff=" << diff;
message << " [" << atomCoordinates[atomI][0] << " " << atomCoordinates[atomI][1] << " " << atomCoordinates[atomI][2] << "] ";
message << " [" << atomCoordinates[atomJ][0] << " " << atomCoordinates[atomJ][1] << " " << atomCoordinates[atomJ][2] << "] ";
message << "\n";
} else {
numberConverged++;
}
}
return (numberOfConstraints-numberConverged);
}
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