Merge branch 'master' into applecl

openmmapi/include/openmm/internal/vectorize_pnacl.h

@@ -9,7 +9,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2013-2014 Stanford University and the Authors.      *
+ * Portions copyright (c) 2013-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -109,24 +109,12 @@ public:
     fvec4 operator|(const fvec4& other) const {
         return (fvec4) (((__m128i)val)|((__m128i)other.val));
     }
-    fvec4 operator==(const fvec4& other) const {
-        return (val==other.val);
-    }
-    fvec4 operator!=(const fvec4& other) const {
-        return (val!=other.val);
-    }
-    fvec4 operator>(const fvec4& other) const {
-        return (val>other.val);
-    }
-    fvec4 operator<(const fvec4& other) const {
-        return (val<other.val);
-    }
-    fvec4 operator>=(const fvec4& other) const {
-        return (val>=other.val);
-    }
-    fvec4 operator<=(const fvec4& other) const {
-        return (val<=other.val);
-    }
+    ivec4 operator==(const fvec4& other) const;
+    ivec4 operator!=(const fvec4& other) const;
+    ivec4 operator>(const fvec4& other) const;
+    ivec4 operator<(const fvec4& other) const;
+    ivec4 operator>=(const fvec4& other) const;
+    ivec4 operator<=(const fvec4& other) const;
     operator ivec4() const;
 };
 
@@ -207,42 +195,42 @@ public:
 
 // Conversion operators.
 
-inline fvec4::operator ivec4() const {
-    return __builtin_convertvector(val, __m128i);
+inline ivec4 fvec4::operator==(const fvec4& other) const {
+    return (__m128i) (val==other.val);
 }
 
-inline ivec4::operator fvec4() const {
-    return __builtin_convertvector(val, __m128);
+inline ivec4 fvec4::operator!=(const fvec4& other) const {
+    return (__m128i) (val!=other.val);
 }
 
-// Functions that operate on fvec4s.
-
-static inline fvec4 floor(const fvec4& v) {
-    return fvec4(std::floor(v[0]), std::floor(v[1]), std::floor(v[2]), std::floor(v[3]));
+inline ivec4 fvec4::operator>(const fvec4& other) const {
+    return (__m128i) (val>other.val);
 }
 
-static inline fvec4 ceil(const fvec4& v) {
-    return fvec4(std::ceil(v[0]), std::ceil(v[1]), std::ceil(v[2]), std::ceil(v[3]));
+inline ivec4 fvec4::operator<(const fvec4& other) const {
+    return (__m128i) (val<other.val);
 }
 
-static inline fvec4 round(const fvec4& v) {
-    return fvec4(std::round(v[0]), std::round(v[1]), std::round(v[2]), std::round(v[3]));
+inline ivec4 fvec4::operator>=(const fvec4& other) const {
+    return (__m128i) (val>=other.val);
 }
 
-static inline fvec4 min(const fvec4& v1, const fvec4& v2) {
-    return fvec4(std::min(v1[0], v2[0]), std::min(v1[1], v2[1]), std::min(v1[2], v2[2]), std::min(v1[3], v2[3]));
+inline ivec4 fvec4::operator<=(const fvec4& other) const {
+    return (__m128i) (val<=other.val);
 }
 
-static inline fvec4 max(const fvec4& v1, const fvec4& v2) {
-    return fvec4(std::max(v1[0], v2[0]), std::max(v1[1], v2[1]), std::max(v1[2], v2[2]), std::max(v1[3], v2[3]));
+inline fvec4::operator ivec4() const {
+    return __builtin_convertvector(val, __m128i);
 }
 
-static inline fvec4 abs(const fvec4& v) {
-    return fvec4(std::abs(v[0]), std::abs(v[1]), std::abs(v[2]), std::abs(v[3]));
+inline ivec4::operator fvec4() const {
+    return __builtin_convertvector(val, __m128);
 }
 
-static inline fvec4 sqrt(const fvec4& v) {
-    return fvec4(std::sqrt(v[0]), std::sqrt(v[1]), std::sqrt(v[2]), std::sqrt(v[3]));
+// Functions that operate on fvec4s.
+
+static inline fvec4 abs(const fvec4& v) {
+    return v&(__m128) ivec4(0x7FFFFFFF);
 }
 
 static inline float dot3(const fvec4& v1, const fvec4& v2) {
@@ -252,7 +240,8 @@ static inline float dot3(const fvec4& v1, const fvec4& v2) {
 
 static inline float dot4(const fvec4& v1, const fvec4& v2) {
     fvec4 r = v1*v2;
-    return r[0]+r[1]+r[2]+r[3];
+    fvec4 temp = __builtin_shufflevector(r.val, r.val, 0, 1, -1, -1)+__builtin_shufflevector(r.val, r.val, 2, 3, -1, -1);
+    return temp[0]+temp[1];
 }
 
 static inline fvec4 cross(const fvec4& v1, const fvec4& v2) {
@@ -287,7 +276,8 @@ static inline ivec4 abs(const ivec4& v) {
 }
 
 static inline bool any(const __m128i& v) {
-    return (v[0] || v[1] || v[2] || v[3]);
+    ivec4 temp = __builtin_shufflevector(v, v, 0, 1, -1, -1) | __builtin_shufflevector(v, v, 2, 3, -1, -1);
+    return (temp[0] || temp[1]);
 }
 
 // Mathematical operators involving a scalar and a vector.
@@ -311,7 +301,53 @@ static inline fvec4 operator/(float v1, const fvec4& v2) {
 // Operations for blending fvec4s based on an ivec4.
 
 static inline fvec4 blend(const fvec4& v1, const fvec4& v2, const __m128i& mask) {
-    return fvec4(mask[0] ? v2[0] : v1[0], mask[1] ? v2[1] : v1[1], mask[2] ? v2[2] : v1[2], mask[3] ? v2[3] : v1[3]);
+    return (__m128) ((mask&(__m128i)v2) + ((ivec4(0xFFFFFFFF)-ivec4(mask))&(__m128i)v1));
+}
+
+// These are at the end since they involve other functions defined above.
+
+static inline fvec4 min(const fvec4& v1, const fvec4& v2) {
+    return blend(v1, v2, v1 > v2);
+}
+
+static inline fvec4 max(const fvec4& v1, const fvec4& v2) {
+    return blend(v1, v2, v1 < v2);
+}
+
+static inline fvec4 round(const fvec4& v) {
+    fvec4 shift(0x1.0p23f);
+    fvec4 absResult = (abs(v)+shift)-shift;
+    return (__m128) ((ivec4(0x80000000)&(__m128i)v) + (ivec4(0x7FFFFFFF)&(__m128i)absResult));
+}
+
+static inline fvec4 floor(const fvec4& v) {
+    fvec4 truncated = __builtin_convertvector(__builtin_convertvector(v.val, __m128i), __m128);
+    return truncated + blend(0.0f, -1.0f, truncated>v);
+}
+
+static inline fvec4 ceil(const fvec4& v) {
+    fvec4 truncated = __builtin_convertvector(__builtin_convertvector(v.val, __m128i), __m128);
+    return truncated + blend(0.0f, 1.0f, truncated<v);
+}
+
+static inline fvec4 rsqrt(const fvec4& v) {
+    // Initial estimate of rsqrt().
+
+    ivec4 i = (__m128i) v;
+    i = ivec4(0x5f375a86)-ivec4(i.val>>ivec4(1).val);
+    fvec4 y = (__m128) i;
+
+    // Perform three iterations of Newton refinement.
+
+    fvec4 x2 = 0.5f*v;
+    y *= 1.5f-x2*y*y;
+    y *= 1.5f-x2*y*y;
+    y *= 1.5f-x2*y*y;
+    return y;
+}
+
+static inline fvec4 sqrt(const fvec4& v) {
+    return rsqrt(v)*v;
 }
 
 #endif /*OPENMM_VECTORIZE_PNACL_H_*/

openmmapi/include/openmm/internal/vectorize_sse.h

@@ -241,6 +241,18 @@ static inline fvec4 sqrt(const fvec4& v) {
     return fvec4(_mm_sqrt_ps(v.val));
 }
 
+static inline fvec4 rsqrt(const fvec4& v) {
+    // Initial estimate of rsqrt().
+
+    fvec4 y(_mm_rsqrt_ps(v.val));
+
+    // Perform an iteration of Newton refinement.
+
+    fvec4 x2 = v*0.5f;
+    y *= fvec4(1.5f)-x2*y*y;
+    return y;
+}
+
 static inline float dot3(const fvec4& v1, const fvec4& v2) {
     return _mm_cvtss_f32(_mm_dp_ps(v1, v2, 0x71));
 }

openmmapi/src/AndersenThermostat.cpp

@@ -37,7 +37,7 @@ using namespace OpenMM;
 
 AndersenThermostat::AndersenThermostat(double defaultTemperature, double defaultCollisionFrequency) :
         defaultTemp(defaultTemperature), defaultFreq(defaultCollisionFrequency) {
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
 }
 
 ForceImpl* AndersenThermostat::createImpl() const {

openmmapi/src/BrownianIntegrator.cpp

@@ -33,7 +33,6 @@
 #include "openmm/Context.h"
 #include "openmm/OpenMMException.h"
 #include "openmm/internal/ContextImpl.h"
-#include "openmm/internal/OSRngSeed.h"
 #include "openmm/kernels.h"
 #include <string>
 
@@ -46,7 +45,7 @@ BrownianIntegrator::BrownianIntegrator(double temperature, double frictionCoeff,
     setFriction(frictionCoeff);
     setStepSize(stepSize);
     setConstraintTolerance(1e-5);
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
 }
 
 void BrownianIntegrator::initialize(ContextImpl& contextRef) {

openmmapi/src/CMAPTorsionForce.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -96,3 +96,6 @@ ForceImpl* CMAPTorsionForce::createImpl() const {
     return new CMAPTorsionForceImpl(*this);
 }
 
+void CMAPTorsionForce::updateParametersInContext(Context& context) {
+    dynamic_cast<CMAPTorsionForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
+}

openmmapi/src/CMAPTorsionForceImpl.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2010 Stanford University and the Authors.           *
+ * Portions copyright (c) 2010-2015 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -154,4 +154,8 @@ void CMAPTorsionForceImpl::calcMapDerivatives(int size, const vector<double>& en
             }
         }
     }
-}
+}
\ No newline at end of file
+
+void CMAPTorsionForceImpl::updateParametersInContext(ContextImpl& context) {
+    kernel.getAs<CalcCMAPTorsionForceKernel>().copyParametersToContext(context, owner);
+}

openmmapi/src/Context.cpp

@@ -143,42 +143,15 @@ State Context::getState(int types, bool enforcePeriodicBox, int groups) const {
 }
 
 void Context::setState(const State& state) {
-    // Determine what information the state contains.
-    
-    bool hasPositions = false, hasVelocities = false, hasParameters = false;
-    try {
-        state.getPositions();
-        hasPositions = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include positions.
-    }
-    try {
-        state.getVelocities();
-        hasVelocities = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include velocities.
-    }
-    try {
-        state.getParameters();
-        hasParameters = true;
-    }
-    catch (OpenMMException& ex) {
-        // The State does not include parameters.
-    }
-    
-    // Copy it over.
-    
     setTime(state.getTime());
     Vec3 a, b, c;
     state.getPeriodicBoxVectors(a, b, c);
     setPeriodicBoxVectors(a, b, c);
-    if (hasPositions)
+    if ((state.getDataTypes()&State::Positions) != 0)
         setPositions(state.getPositions());
-    if (hasVelocities)
+    if ((state.getDataTypes()&State::Velocities) != 0)
         setVelocities(state.getVelocities());
-    if (hasParameters)
+    if ((state.getDataTypes()&State::Parameters) != 0)
         for (map<string, double>::const_iterator iter = state.getParameters().begin(); iter != state.getParameters().end(); ++iter)
             setParameter(iter->first, iter->second);
 }

openmmapi/src/ContextImpl.cpp

@@ -40,6 +40,7 @@
 #include "openmm/VirtualSite.h"
 #include "openmm/Context.h"
 #include <algorithm>
+#include <cmath>
 #include <iostream>
 #include <map>
 #include <utility>
@@ -235,10 +236,10 @@ void ContextImpl::getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) {
 void ContextImpl::setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c) {
     if (a[1] != 0.0 || a[2] != 0.0)
         throw OpenMMException("First periodic box vector must be parallel to x.");
-    if (b[0] != 0.0 || b[2] != 0.0)
-        throw OpenMMException("Second periodic box vector must be parallel to y.");
-    if (c[0] != 0.0 || c[1] != 0.0)
-        throw OpenMMException("Third periodic box vector must be parallel to z.");
+    if (b[2] != 0.0)
+        throw OpenMMException("Second periodic box vector must be in the x-y plane.");
+    if (a[0] <= 0.0 || b[1] <= 0.0 || c[2] <= 0.0 || a[0] < 2*fabs(b[0]) || a[0] < 2*fabs(c[0]) || b[1] < 2*fabs(c[1]))
+        throw OpenMMException("Periodic box vectors must be in reduced form.");
     updateStateDataKernel.getAs<UpdateStateDataKernel>().setPeriodicBoxVectors(*this, a, b, c);
 }
 
@@ -259,12 +260,16 @@ double ContextImpl::calcForcesAndEnergy(bool includeForces, bool includeEnergy,
         throw OpenMMException("Particle positions have not been set");
     lastForceGroups = groups;
     CalcForcesAndEnergyKernel& kernel = initializeForcesKernel.getAs<CalcForcesAndEnergyKernel>();
-    double energy = 0.0;
-    kernel.beginComputation(*this, includeForces, includeEnergy, groups);
-    for (int i = 0; i < (int) forceImpls.size(); ++i)
-        energy += forceImpls[i]->calcForcesAndEnergy(*this, includeForces, includeEnergy, groups);
-    energy += kernel.finishComputation(*this, includeForces, includeEnergy, groups);
-    return energy;
+    while (true) {
+        double energy = 0.0;
+        kernel.beginComputation(*this, includeForces, includeEnergy, groups);
+        for (int i = 0; i < (int) forceImpls.size(); ++i)
+            energy += forceImpls[i]->calcForcesAndEnergy(*this, includeForces, includeEnergy, groups);
+        bool valid = true;
+        energy += kernel.finishComputation(*this, includeForces, includeEnergy, groups, valid);
+        if (valid)
+            return energy;
+    }
 }
 
 int ContextImpl::getLastForceGroups() const {

openmmapi/src/CustomIntegrator.cpp

@@ -6,7 +6,7 @@
  * Biological Structures at Stanford, funded under the NIH Roadmap for        *
  * Medical Research, grant U54 GM072970. See https://simtk.org.               *
  *                                                                            *
- * Portions copyright (c) 2011-2012 Stanford University and the Authors.      *
+ * Portions copyright (c) 2011-2014 Stanford University and the Authors.      *
  * Authors: Peter Eastman                                                     *
  * Contributors:                                                              *
  *                                                                            *
@@ -34,24 +34,35 @@
 #include "openmm/OpenMMException.h"
 #include "openmm/internal/AssertionUtilities.h"
 #include "openmm/internal/ContextImpl.h"
-#include "openmm/internal/OSRngSeed.h"
 #include "openmm/kernels.h"
+#include <set>
 #include <string>
 
 using namespace OpenMM;
-using std::string;
-using std::vector;
+using namespace std;
 
 CustomIntegrator::CustomIntegrator(double stepSize) : globalsAreCurrent(true), forcesAreValid(false) {
     setStepSize(stepSize);
     setConstraintTolerance(1e-5);
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
     kineticEnergy = "m*v*v/2";
 }
 
 void CustomIntegrator::initialize(ContextImpl& contextRef) {
     if (owner != NULL && &contextRef.getOwner() != owner)
         throw OpenMMException("This Integrator is already bound to a context");
+    vector<std::string> variableList;
+    set<std::string> variableSet;
+    variableList.insert(variableList.end(), globalNames.begin(), globalNames.end());
+    variableList.insert(variableList.end(), perDofNames.begin(), perDofNames.end());
+    for (int i = 0; i < (int) variableList.size(); i++) {
+        string& name = variableList[i];
+        if (variableSet.find(name) != variableSet.end())
+            throw OpenMMException("The Integrator defines two variables with the same name: "+name);
+        variableSet.insert(name);
+        if (contextRef.getParameters().find(name) != contextRef.getParameters().end())
+            throw OpenMMException("The Integrator defines a variable with the same name as a Context parameter: "+name);
+    }
     context = &contextRef;
     owner = &contextRef.getOwner();
     kernel = context->getPlatform().createKernel(IntegrateCustomStepKernel::Name(), contextRef);
@@ -124,6 +135,15 @@ double CustomIntegrator::getGlobalVariable(int index) const {
     return globalValues[index];
 }
 
+double CustomIntegrator::getGlobalVariableByName(const string& name) const {
+    for (int i = 0; i < (int) globalNames.size(); i++) {
+        if (name == globalNames[i]) {
+            return getGlobalVariable(i);
+        }
+    }
+    throw OpenMMException("Illegal global variable name: "+name);
+}
+
 void CustomIntegrator::setGlobalVariable(int index, double value) {
     ASSERT_VALID_INDEX(index, globalValues);
     if (owner != NULL && !globalsAreCurrent) {
@@ -152,6 +172,16 @@ void CustomIntegrator::getPerDofVariable(int index, vector<Vec3>& values) const
         kernel.getAs<const IntegrateCustomStepKernel>().getPerDofVariable(*context, index, values);
 }
 
+void CustomIntegrator::getPerDofVariableByName(const string& name,  vector<Vec3>& values) const {
+    for (int i = 0; i < (int) perDofNames.size(); i++) {
+        if (name == perDofNames[i]) {
+            getPerDofVariable(i, values);
+            return;
+        }
+    }
+    throw OpenMMException("Illegal per-DOF variable name: "+name);
+}
+
 void CustomIntegrator::setPerDofVariable(int index, const vector<Vec3>& values) {
     ASSERT_VALID_INDEX(index, perDofValues);
     if (owner != NULL && values.size() != context->getSystem().getNumParticles())

openmmapi/src/Force.cpp

@@ -49,6 +49,10 @@ void Force::setForceGroup(int group) {
     forceGroup = group;
 }
 
+bool Force::usesPeriodicBoundaryConditions() const {
+    throw OpenMMException("usesPeriodicBoundaryConditions is not implemented");
+}
+
 ForceImpl& Force::getImplInContext(Context& context) {
     const vector<ForceImpl*>& impls = context.getImpl().getForceImpls();
     for (int i = 0; i < (int) impls.size(); i++)

openmmapi/src/GBSAOBCForce.cpp

@@ -37,7 +37,7 @@
 
 using namespace OpenMM;
 
-GBSAOBCForce::GBSAOBCForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), solventDielectric(78.3), soluteDielectric(1.0) {
+GBSAOBCForce::GBSAOBCForce() : nonbondedMethod(NoCutoff), cutoffDistance(1.0), solventDielectric(78.3), soluteDielectric(1.0), surfaceAreaEnergy(2.25936) {
 }
 
 int GBSAOBCForce::addParticle(double charge, double radius, double scalingFactor) {

openmmapi/src/GBVIForce.cpp

@@ -77,7 +77,7 @@ void GBVIForce::setCutoffDistance(double distance) {
     cutoffDistance = distance;
 }
 
-GBVIForce::BornRadiusScalingMethod GBVIForce::getBornRadiusScalingMethod( void ) const {
+GBVIForce::BornRadiusScalingMethod GBVIForce::getBornRadiusScalingMethod() const {
     return scalingMethod;
 }
 
@@ -85,7 +85,7 @@ void GBVIForce::setBornRadiusScalingMethod(BornRadiusScalingMethod method) {
     scalingMethod = method;
 }
 
-double GBVIForce::getQuinticLowerLimitFactor( void ) const {
+double GBVIForce::getQuinticLowerLimitFactor() const {
     return quinticLowerLimitFactor;
 }
 
@@ -93,7 +93,7 @@ void GBVIForce::setQuinticLowerLimitFactor(double inputQuinticLowerLimitFactor )
     quinticLowerLimitFactor = inputQuinticLowerLimitFactor;
 }
 
-double GBVIForce::getQuinticUpperBornRadiusLimit( void ) const {
+double GBVIForce::getQuinticUpperBornRadiusLimit() const {
     return quinticUpperBornRadiusLimit;
 }
 
@@ -113,7 +113,7 @@ void GBVIForce::setBondParameters( int index, int particle1, int particle2, doub
     bonds[index].bondLength = bondLength;
 }
 
-int GBVIForce::getNumBonds( void ) const {
+int GBVIForce::getNumBonds() const {
    return (int) bonds.size();
 }
 

openmmapi/src/GBVIForceImpl.cpp

@@ -145,8 +145,6 @@ int GBVIForceImpl::getBondsFromForces(ContextImpl& context) {
 }
 */
 
-#define GBVIDebug 0
-
 void GBVIForceImpl::findScaledRadii( int numberOfParticles, const std::vector<std::vector<int> >& bondIndices,
                                      const std::vector<double> & bondLengths, std::vector<double> & scaledRadii) const {
 
@@ -219,26 +217,6 @@ void GBVIForceImpl::findScaledRadii( int numberOfParticles, const std::vector<st
     if( errors ){
         throw OpenMMException("GBVIForceImpl::findScaledRadii errors -- aborting");
     }
-
-#if GBVIDebug
-    (void) fprintf( stderr, "                  R              q          gamma   scaled radii no. bnds\n" );
-    double totalQ = 0.0;
-    for( int i = 0; i < (int) scaledRadii.size(); i++ ){
-
-        double charge;
-        double gamma;
-        double radiusI;
-     
-        owner.getParticleParameters(i, charge, radiusI, gamma); 
-        totalQ += charge;
-        (void) fprintf( stderr, "%4d %14.5e %14.5e %14.5e %14.5e %d\n", i, radiusI, charge, gamma, scaledRadii[i], (int) bonded12[i].size() );
-    }
-    (void) fprintf( stderr, "Total charge=%e\n", totalQ );
-    (void) fflush( stderr );
-#endif
-
-#undef GBVIDebug
-
 }
 
 double GBVIForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {

openmmapi/src/LangevinIntegrator.cpp

@@ -33,7 +33,6 @@
 #include "openmm/Context.h"
 #include "openmm/OpenMMException.h"
 #include "openmm/internal/ContextImpl.h"
-#include "openmm/internal/OSRngSeed.h"
 #include "openmm/kernels.h"
 #include <string>
 
@@ -46,7 +45,7 @@ LangevinIntegrator::LangevinIntegrator(double temperature, double frictionCoeff,
     setFriction(frictionCoeff);
     setStepSize(stepSize);
     setConstraintTolerance(1e-5);
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
 }
 
 void LangevinIntegrator::initialize(ContextImpl& contextRef) {

openmmapi/src/MonteCarloAnisotropicBarostat.cpp

@@ -31,13 +31,12 @@
 
 #include "openmm/MonteCarloAnisotropicBarostat.h"
 #include "openmm/internal/MonteCarloAnisotropicBarostatImpl.h"
-#include "openmm/internal/OSRngSeed.h"
 
 using namespace OpenMM;
 
 MonteCarloAnisotropicBarostat::MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, bool scaleX, bool scaleY, bool scaleZ, int frequency) :
         defaultPressure(defaultPressure), temperature(temperature), scaleX(scaleX), scaleY(scaleY), scaleZ(scaleZ), frequency(frequency) {
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
 }
 
 ForceImpl* MonteCarloAnisotropicBarostat::createImpl() const {

openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp

@@ -31,6 +31,7 @@
 
 #include "openmm/internal/MonteCarloAnisotropicBarostatImpl.h"
 #include "openmm/internal/ContextImpl.h"
+#include "openmm/internal/OSRngSeed.h"
 #include "openmm/Context.h"
 #include "openmm/kernels.h"
 #include <cmath>
@@ -60,7 +61,10 @@ void MonteCarloAnisotropicBarostatImpl::initialize(ContextImpl& context) {
         numAttempted[i] = 0;
         numAccepted[i] = 0;
     }
-    init_gen_rand(owner.getRandomNumberSeed(), random);
+    int randSeed = owner.getRandomNumberSeed();
+    // A random seed of 0 means use a unique one
+    if (randSeed == 0) randSeed = osrngseed();
+    init_gen_rand(randSeed, random);
 }
 
 void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context) {
@@ -108,7 +112,9 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context)
     Vec3 lengthScale(1.0, 1.0, 1.0);
     lengthScale[axis] = newVolume/volume;
     kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale[0], lengthScale[1], lengthScale[2]);
-    context.getOwner().setPeriodicBoxVectors(box[0]*lengthScale[0], box[1]*lengthScale[1], box[2]*lengthScale[2]);
+    context.getOwner().setPeriodicBoxVectors(Vec3(box[0][0]*lengthScale[0], box[0][1]*lengthScale[1], box[0][2]*lengthScale[2]),
+                                             Vec3(box[1][0]*lengthScale[0], box[1][1]*lengthScale[1], box[1][2]*lengthScale[2]),
+                                             Vec3(box[2][0]*lengthScale[0], box[2][1]*lengthScale[1], box[2][2]*lengthScale[2]));
     
     // Compute the energy of the modified system.
     

openmmapi/src/MonteCarloBarostat.cpp

@@ -31,13 +31,12 @@
 
 #include "openmm/MonteCarloBarostat.h"
 #include "openmm/internal/MonteCarloBarostatImpl.h"
-#include "openmm/internal/OSRngSeed.h"
 
 using namespace OpenMM;
 
 MonteCarloBarostat::MonteCarloBarostat(double defaultPressure, double temperature, int frequency) :
         defaultPressure(defaultPressure), temperature(temperature), frequency(frequency) {
-    setRandomNumberSeed(osrngseed());
+    setRandomNumberSeed(0);
 }
 
 ForceImpl* MonteCarloBarostat::createImpl() const {

openmmapi/src/MonteCarloBarostatImpl.cpp

@@ -31,6 +31,7 @@
 
 #include "openmm/internal/MonteCarloBarostatImpl.h"
 #include "openmm/internal/ContextImpl.h"
+#include "openmm/internal/OSRngSeed.h"
 #include "openmm/Context.h"
 #include "openmm/kernels.h"
 #include <cmath>
@@ -58,7 +59,10 @@ void MonteCarloBarostatImpl::initialize(ContextImpl& context) {
     volumeScale = 0.01*volume;
     numAttempted = 0;
     numAccepted = 0;
-    init_gen_rand(owner.getRandomNumberSeed(), random);
+    int randSeed = owner.getRandomNumberSeed();
+    // A random seed of 0 means use a unique one
+    if (randSeed == 0) randSeed = osrngseed();
+    init_gen_rand(randSeed, random);
 }
 
 void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {

openmmapi/src/MonteCarloMembraneBarostat.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   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) 2010-2014 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 "openmm/MonteCarloMembraneBarostat.h"
+#include "openmm/internal/MonteCarloMembraneBarostatImpl.h"
+
+using namespace OpenMM;
+
+MonteCarloMembraneBarostat::MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency) :
+        defaultPressure(defaultPressure), defaultSurfaceTension(defaultSurfaceTension), temperature(temperature),
+        xymode(xymode), zmode(zmode), frequency(frequency) {
+    setRandomNumberSeed(0);
+}
+
+ForceImpl* MonteCarloMembraneBarostat::createImpl() const {
+    return new MonteCarloMembraneBarostatImpl(*this);
+}

openmmapi/src/MonteCarloMembraneBarostatImpl.cpp

+/* -------------------------------------------------------------------------- *
+ *                                   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) 2010-2014 Stanford University and the Authors.      *
+ * Authors: Peter Eastman, Lee-Ping Wang                                      *
+ * 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 "openmm/internal/MonteCarloMembraneBarostatImpl.h"
+#include "openmm/internal/ContextImpl.h"
+#include "openmm/internal/OSRngSeed.h"
+#include "openmm/Context.h"
+#include "openmm/kernels.h"
+#include <cmath>
+#include <vector>
+#include <algorithm>
+
+using namespace OpenMM;
+using namespace OpenMM_SFMT;
+using std::vector;
+
+const float BOLTZMANN = 1.380658e-23f; // (J/K)
+const float AVOGADRO = 6.0221367e23f;
+const float RGAS = BOLTZMANN*AVOGADRO; // (J/(mol K))
+const float BOLTZ = RGAS/1000;         // (kJ/(mol K))
+
+MonteCarloMembraneBarostatImpl::MonteCarloMembraneBarostatImpl(const MonteCarloMembraneBarostat& owner) : owner(owner), step(0) {
+}
+
+void MonteCarloMembraneBarostatImpl::initialize(ContextImpl& context) {
+    kernel = context.getPlatform().createKernel(ApplyMonteCarloBarostatKernel::Name(), context);
+    kernel.getAs<ApplyMonteCarloBarostatKernel>().initialize(context.getSystem(), owner);
+    Vec3 box[3];
+    context.getPeriodicBoxVectors(box[0], box[1], box[2]);
+    double volume = box[0][0]*box[1][1]*box[2][2];
+    for (int i=0; i<3; i++) {
+        volumeScale[i] = 0.01*volume;
+        numAttempted[i] = 0;
+        numAccepted[i] = 0;
+    }
+    int randSeed = owner.getRandomNumberSeed();
+    // A random seed of 0 means use a unique one
+    if (randSeed == 0) randSeed = osrngseed();
+    init_gen_rand(randSeed, random);
+}
+
+void MonteCarloMembraneBarostatImpl::updateContextState(ContextImpl& context) {
+    if (++step < owner.getFrequency() || owner.getFrequency() == 0)
+        return;
+    step = 0;
+    
+    // Compute the current potential energy.
+    
+    double initialEnergy = context.getOwner().getState(State::Energy).getPotentialEnergy();
+    double pressure = context.getParameter(MonteCarloMembraneBarostat::Pressure())*(AVOGADRO*1e-25);
+    double tension = context.getParameter(MonteCarloMembraneBarostat::SurfaceTension())*(AVOGADRO*1e-25);
+    
+    // Choose which axis to modify at random.
+    int axis;
+    while (true) {
+        double rnd = genrand_real2(random)*3.0;
+        if (rnd < 1.0) {
+            axis = 0;
+            break;
+        } else if (rnd < 2.0) {
+            axis = (owner.getXYMode() == MonteCarloMembraneBarostat::XYIsotropic ? 0 : 1);
+            break;
+        } else if (owner.getZMode() == MonteCarloMembraneBarostat::ZFree) {
+            axis = 2;
+            break;
+        }
+    }
+    
+    // Modify the periodic box size.
+    
+    Vec3 box[3];
+    context.getPeriodicBoxVectors(box[0], box[1], box[2]);
+    double volume = box[0][0]*box[1][1]*box[2][2];
+    double deltaVolume = volumeScale[axis]*2*(genrand_real2(random)-0.5);
+    double newVolume = volume+deltaVolume;
+    Vec3 lengthScale(1.0, 1.0, 1.0);
+    if ((axis == 0 || axis == 1) && owner.getXYMode() == MonteCarloMembraneBarostat::XYIsotropic)
+        lengthScale[0] = lengthScale[1] = sqrt(newVolume/volume);
+    else
+        lengthScale[axis] = newVolume/volume;
+    if (owner.getZMode() == MonteCarloMembraneBarostat::ConstantVolume) {
+        lengthScale[2] = 1.0/(lengthScale[0]*lengthScale[1]);
+        newVolume = volume;
+        deltaVolume = 0;
+    }
+    double deltaArea = box[0][0]*lengthScale[0]*box[1][1]*lengthScale[1] - box[0][0]*box[1][1];
+    kernel.getAs<ApplyMonteCarloBarostatKernel>().scaleCoordinates(context, lengthScale[0], lengthScale[1], lengthScale[2]);
+    context.getOwner().setPeriodicBoxVectors(Vec3(box[0][0]*lengthScale[0], box[0][1]*lengthScale[1], box[0][2]*lengthScale[2]),
+                                             Vec3(box[1][0]*lengthScale[0], box[1][1]*lengthScale[1], box[1][2]*lengthScale[2]),
+                                             Vec3(box[2][0]*lengthScale[0], box[2][1]*lengthScale[1], box[2][2]*lengthScale[2]));
+    
+    // Compute the energy of the modified system.
+    
+    double finalEnergy = context.getOwner().getState(State::Energy).getPotentialEnergy();
+    double kT = BOLTZ*owner.getTemperature();
+    double w = finalEnergy-initialEnergy + pressure*deltaVolume - tension*deltaArea - context.getMolecules().size()*kT*std::log(newVolume/volume);
+    if (w > 0 && genrand_real2(random) > std::exp(-w/kT)) {
+        // Reject the step.
+        
+        kernel.getAs<ApplyMonteCarloBarostatKernel>().restoreCoordinates(context);
+        context.getOwner().setPeriodicBoxVectors(box[0], box[1], box[2]);
+        volume = newVolume;
+    }
+    else
+        numAccepted[axis]++;
+    numAttempted[axis]++;
+    if (numAttempted[axis] >= 10) {
+        if (numAccepted[axis] < 0.25*numAttempted[axis]) {
+            volumeScale[axis] /= 1.1;
+            numAttempted[axis] = 0;
+            numAccepted[axis] = 0;
+        }
+        else if (numAccepted[axis] > 0.75*numAttempted[axis]) {
+            volumeScale[axis] = std::min(volumeScale[axis]*1.1, volume*0.3);
+            numAttempted[axis] = 0;
+            numAccepted[axis] = 0;
+        }
+    }
+}
+
+std::map<std::string, double> MonteCarloMembraneBarostatImpl::getDefaultParameters() {
+    std::map<std::string, double> parameters;
+    parameters[MonteCarloMembraneBarostat::Pressure()] = getOwner().getDefaultPressure();
+    parameters[MonteCarloMembraneBarostat::SurfaceTension()] = getOwner().getDefaultSurfaceTension();
+    return parameters;
+}
+
+std::vector<std::string> MonteCarloMembraneBarostatImpl::getKernelNames() {
+    std::vector<std::string> names;
+    names.push_back(ApplyMonteCarloBarostatKernel::Name());
+    return names;
+}