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Commit eb9f735a authored by leeping's avatar leeping
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Merge branch 'master' of github.com:leeping/openmm

parents 4362d539 708c4246
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serialization/include/openmm/serialization/TabulatedFunctionProxies.h 0 → 100644
View file @ eb9f735a
#ifndef OPENMM_TABULATEDFUNCTION_PROXIES_H_
#define OPENMM_TABULATEDFUNCTION_PROXIES_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) 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/internal/windowsExport.h"
#include "openmm/serialization/SerializationProxy.h"
namespace OpenMM {
/**
* This is a proxy for serializing Continuous1DFunction objects.
*/
class OPENMM_EXPORT Continuous1DFunctionProxy : public SerializationProxy {
public:
Continuous1DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
/**
* This is a proxy for serializing Continuous2DFunction objects.
*/
class OPENMM_EXPORT Continuous2DFunctionProxy : public SerializationProxy {
public:
Continuous2DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
/**
* This is a proxy for serializing Continuous3DFunction objects.
*/
class OPENMM_EXPORT Continuous3DFunctionProxy : public SerializationProxy {
public:
Continuous3DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
/**
* This is a proxy for serializing Discrete1DFunction objects.
*/
class OPENMM_EXPORT Discrete1DFunctionProxy : public SerializationProxy {
public:
Discrete1DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
/**
* This is a proxy for serializing Discrete2DFunction objects.
*/
class OPENMM_EXPORT Discrete2DFunctionProxy : public SerializationProxy {
public:
Discrete2DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
/**
* This is a proxy for serializing Discrete3DFunction objects.
*/
class OPENMM_EXPORT Discrete3DFunctionProxy : public SerializationProxy {
public:
Discrete3DFunctionProxy();
void serialize(const void* object, SerializationNode& node) const;
void* deserialize(const SerializationNode& node) const;
};
} // namespace OpenMM
#endif /*OPENMM_TABULATEDFUNCTION_PROXIES_H_*/
serialization/src/CustomCompoundBondForceProxy.cpp
View file @ eb9f735a
......@@ -73,6 +73,9 @@ void CustomCompoundBondForceProxy::serialize(const void* object, SerializationNo
node.setDoubleProperty(key.str(), params[j]);
}
}
SerializationNode& functions = node.createChildNode("Functions");
for (int i = 0; i < force.getNumTabulatedFunctions(); i++)
functions.createChildNode("Function", &force.getTabulatedFunction(i)).setStringProperty("name", force.getTabulatedFunctionName(i));
}
void* CustomCompoundBondForceProxy::deserialize(const SerializationNode& node) const {
......@@ -110,6 +113,22 @@ void* CustomCompoundBondForceProxy::deserialize(const SerializationNode& node) c
}
force->addBond(particles, params);
}
const SerializationNode& functions = node.getChildNode("Functions");
for (int i = 0; i < (int) functions.getChildren().size(); i++) {
const SerializationNode& function = functions.getChildren()[i];
if (function.hasProperty("type")) {
force->addTabulatedFunction(function.getStringProperty("name"), function.decodeObject<TabulatedFunction>());
}
else {
// This is an old file created before TabulatedFunction existed.
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addTabulatedFunction(function.getStringProperty("name"), new Continuous1DFunction(values, function.getDoubleProperty("min"), function.getDoubleProperty("max")));
}
}
return force;
}
catch (...) {
......
serialization/src/CustomGBForceProxy.cpp
View file @ eb9f735a
......@@ -87,16 +87,8 @@ void CustomGBForceProxy::serialize(const void* object, SerializationNode& node)
exclusions.createChildNode("Exclusion").setIntProperty("p1", particle1).setIntProperty("p2", particle2);
}
SerializationNode& functions = node.createChildNode("Functions");
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
SerializationNode& node = functions.createChildNode("Function").setStringProperty("name", name).setDoubleProperty("min", min).setDoubleProperty("max", max);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
for (int i = 0; i < force.getNumTabulatedFunctions(); i++)
functions.createChildNode("Function", &force.getTabulatedFunction(i)).setStringProperty("name", force.getTabulatedFunctionName(i));
}
void* CustomGBForceProxy::deserialize(const SerializationNode& node) const {
......@@ -147,11 +139,18 @@ void* CustomGBForceProxy::deserialize(const SerializationNode& node) const {
const SerializationNode& functions = node.getChildNode("Functions");
for (int i = 0; i < (int) functions.getChildren().size(); i++) {
const SerializationNode& function = functions.getChildren()[i];
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addFunction(function.getStringProperty("name"), values, function.getDoubleProperty("min"), function.getDoubleProperty("max"));
if (function.hasProperty("type")) {
force->addTabulatedFunction(function.getStringProperty("name"), function.decodeObject<TabulatedFunction>());
}
else {
// This is an old file created before TabulatedFunction existed.
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addTabulatedFunction(function.getStringProperty("name"), new Continuous1DFunction(values, function.getDoubleProperty("min"), function.getDoubleProperty("max")));
}
}
return force;
}
......
serialization/src/CustomHbondForceProxy.cpp
View file @ eb9f735a
......@@ -92,16 +92,8 @@ void CustomHbondForceProxy::serialize(const void* object, SerializationNode& nod
exclusions.createChildNode("Exclusion").setIntProperty("donor", donor).setIntProperty("acceptor", acceptor);
}
SerializationNode& functions = node.createChildNode("Functions");
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
SerializationNode& node = functions.createChildNode("Function").setStringProperty("name", name).setDoubleProperty("min", min).setDoubleProperty("max", max);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
for (int i = 0; i < force.getNumTabulatedFunctions(); i++)
functions.createChildNode("Function", &force.getTabulatedFunction(i)).setStringProperty("name", force.getTabulatedFunctionName(i));
}
void* CustomHbondForceProxy::deserialize(const SerializationNode& node) const {
......@@ -159,11 +151,18 @@ void* CustomHbondForceProxy::deserialize(const SerializationNode& node) const {
const SerializationNode& functions = node.getChildNode("Functions");
for (int i = 0; i < (int) functions.getChildren().size(); i++) {
const SerializationNode& function = functions.getChildren()[i];
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addFunction(function.getStringProperty("name"), values, function.getDoubleProperty("min"), function.getDoubleProperty("max"));
if (function.hasProperty("type")) {
force->addTabulatedFunction(function.getStringProperty("name"), function.decodeObject<TabulatedFunction>());
}
else {
// This is an old file created before TabulatedFunction existed.
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addTabulatedFunction(function.getStringProperty("name"), new Continuous1DFunction(values, function.getDoubleProperty("min"), function.getDoubleProperty("max")));
}
}
return force;
}
......
serialization/src/CustomNonbondedForceProxy.cpp
View file @ eb9f735a
......@@ -74,16 +74,8 @@ void CustomNonbondedForceProxy::serialize(const void* object, SerializationNode&
exclusions.createChildNode("Exclusion").setIntProperty("p1", particle1).setIntProperty("p2", particle2);
}
SerializationNode& functions = node.createChildNode("Functions");
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
SerializationNode& node = functions.createChildNode("Function").setStringProperty("name", name).setDoubleProperty("min", min).setDoubleProperty("max", max);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
for (int i = 0; i < force.getNumTabulatedFunctions(); i++)
functions.createChildNode("Function", &force.getTabulatedFunction(i)).setStringProperty("name", force.getTabulatedFunctionName(i));
}
void* CustomNonbondedForceProxy::deserialize(const SerializationNode& node) const {
......@@ -124,11 +116,18 @@ void* CustomNonbondedForceProxy::deserialize(const SerializationNode& node) cons
const SerializationNode& functions = node.getChildNode("Functions");
for (int i = 0; i < (int) functions.getChildren().size(); i++) {
const SerializationNode& function = functions.getChildren()[i];
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addFunction(function.getStringProperty("name"), values, function.getDoubleProperty("min"), function.getDoubleProperty("max"));
if (function.hasProperty("type")) {
force->addTabulatedFunction(function.getStringProperty("name"), function.decodeObject<TabulatedFunction>());
}
else {
// This is an old file created before TabulatedFunction existed.
const SerializationNode& valuesNode = function.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
force->addTabulatedFunction(function.getStringProperty("name"), new Continuous1DFunction(values, function.getDoubleProperty("min"), function.getDoubleProperty("max")));
}
}
return force;
}
......
serialization/src/SerializationProxyRegistration.cpp
View file @ eb9f735a
......@@ -30,6 +30,7 @@
* -------------------------------------------------------------------------- */
#include "openmm/AndersenThermostat.h"
#include "openmm/BrownianIntegrator.h"
#include "openmm/CMAPTorsionForce.h"
#include "openmm/CMMotionRemover.h"
#include "openmm/CustomAngleForce.h"
......@@ -38,26 +39,26 @@
#include "openmm/CustomExternalForce.h"
#include "openmm/CustomGBForce.h"
#include "openmm/CustomHbondForce.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/CustomNonbondedForce.h"
#include "openmm/CustomTorsionForce.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/GBSAOBCForce.h"
#include "openmm/GBVIForce.h"
#include "openmm/HarmonicAngleForce.h"
#include "openmm/HarmonicBondForce.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/MonteCarloBarostat.h"
#include "openmm/NonbondedForce.h"
#include "openmm/PeriodicTorsionForce.h"
#include "openmm/RBTorsionForce.h"
#include "openmm/System.h"
#include "openmm/BrownianIntegrator.h"
#include "openmm/CustomIntegrator.h"
#include "openmm/LangevinIntegrator.h"
#include "openmm/TabulatedFunction.h"
#include "openmm/VariableLangevinIntegrator.h"
#include "openmm/VariableVerletIntegrator.h"
#include "openmm/VerletIntegrator.h"
#include "openmm/serialization/SerializationProxy.h"
#include "openmm/serialization/BrownianIntegratorProxy.h"
#include "openmm/serialization/AndersenThermostatProxy.h"
#include "openmm/serialization/CMAPTorsionForceProxy.h"
#include "openmm/serialization/CMMotionRemoverProxy.h"
......@@ -67,23 +68,21 @@
#include "openmm/serialization/CustomExternalForceProxy.h"
#include "openmm/serialization/CustomGBForceProxy.h"
#include "openmm/serialization/CustomHbondForceProxy.h"
#include "openmm/serialization/CustomIntegratorProxy.h"
#include "openmm/serialization/CustomNonbondedForceProxy.h"
#include "openmm/serialization/CustomTorsionForceProxy.h"
#include "openmm/serialization/GBSAOBCForceProxy.h"
#include "openmm/serialization/GBVIForceProxy.h"
#include "openmm/serialization/HarmonicAngleForceProxy.h"
#include "openmm/serialization/HarmonicBondForceProxy.h"
#include "openmm/serialization/LangevinIntegratorProxy.h"
#include "openmm/serialization/MonteCarloBarostatProxy.h"
#include "openmm/serialization/NonbondedForceProxy.h"
#include "openmm/serialization/PeriodicTorsionForceProxy.h"
#include "openmm/serialization/RBTorsionForceProxy.h"
#include "openmm/serialization/SystemProxy.h"
#include "openmm/serialization/StateProxy.h"
#include "openmm/serialization/BrownianIntegratorProxy.h"
#include "openmm/serialization/CustomIntegratorProxy.h"
#include "openmm/serialization/LangevinIntegratorProxy.h"
#include "openmm/serialization/SystemProxy.h"
#include "openmm/serialization/TabulatedFunctionProxies.h"
#include "openmm/serialization/VariableLangevinIntegratorProxy.h"
#include "openmm/serialization/VariableVerletIntegratorProxy.h"
#include "openmm/serialization/VerletIntegratorProxy.h"
......@@ -104,29 +103,35 @@ using namespace OpenMM;
extern "C" void registerSerializationProxies() {
SerializationProxy::registerProxy(typeid(AndersenThermostat), new AndersenThermostatProxy());
SerializationProxy::registerProxy(typeid(BrownianIntegrator), new BrownianIntegratorProxy());
SerializationProxy::registerProxy(typeid(CMAPTorsionForce), new CMAPTorsionForceProxy());
SerializationProxy::registerProxy(typeid(CMMotionRemover), new CMMotionRemoverProxy());
SerializationProxy::registerProxy(typeid(Continuous1DFunction), new Continuous1DFunctionProxy());
SerializationProxy::registerProxy(typeid(Continuous2DFunction), new Continuous2DFunctionProxy());
SerializationProxy::registerProxy(typeid(Continuous3DFunction), new Continuous3DFunctionProxy());
SerializationProxy::registerProxy(typeid(CustomAngleForce), new CustomAngleForceProxy());
SerializationProxy::registerProxy(typeid(CustomBondForce), new CustomBondForceProxy());
SerializationProxy::registerProxy(typeid(CustomCompoundBondForce), new CustomCompoundBondForceProxy());
SerializationProxy::registerProxy(typeid(CustomExternalForce), new CustomExternalForceProxy());
SerializationProxy::registerProxy(typeid(CustomGBForce), new CustomGBForceProxy());
SerializationProxy::registerProxy(typeid(CustomHbondForce), new CustomHbondForceProxy());
SerializationProxy::registerProxy(typeid(CustomIntegrator), new CustomIntegratorProxy());
SerializationProxy::registerProxy(typeid(CustomNonbondedForce), new CustomNonbondedForceProxy());
SerializationProxy::registerProxy(typeid(CustomTorsionForce), new CustomTorsionForceProxy());
SerializationProxy::registerProxy(typeid(Discrete1DFunction), new Discrete1DFunctionProxy());
SerializationProxy::registerProxy(typeid(Discrete2DFunction), new Discrete2DFunctionProxy());
SerializationProxy::registerProxy(typeid(Discrete3DFunction), new Discrete3DFunctionProxy());
SerializationProxy::registerProxy(typeid(GBSAOBCForce), new GBSAOBCForceProxy());
SerializationProxy::registerProxy(typeid(GBVIForce), new GBVIForceProxy());
SerializationProxy::registerProxy(typeid(HarmonicAngleForce), new HarmonicAngleForceProxy());
SerializationProxy::registerProxy(typeid(HarmonicBondForce), new HarmonicBondForceProxy());
SerializationProxy::registerProxy(typeid(LangevinIntegrator), new LangevinIntegratorProxy());
SerializationProxy::registerProxy(typeid(MonteCarloBarostat), new MonteCarloBarostatProxy());
SerializationProxy::registerProxy(typeid(NonbondedForce), new NonbondedForceProxy());
SerializationProxy::registerProxy(typeid(PeriodicTorsionForce), new PeriodicTorsionForceProxy());
SerializationProxy::registerProxy(typeid(RBTorsionForce), new RBTorsionForceProxy());
SerializationProxy::registerProxy(typeid(System), new SystemProxy());
SerializationProxy::registerProxy(typeid(State), new StateProxy());
SerializationProxy::registerProxy(typeid(BrownianIntegrator), new BrownianIntegratorProxy());
SerializationProxy::registerProxy(typeid(CustomIntegrator), new CustomIntegratorProxy());
SerializationProxy::registerProxy(typeid(LangevinIntegrator), new LangevinIntegratorProxy());
SerializationProxy::registerProxy(typeid(VariableLangevinIntegrator), new VariableLangevinIntegratorProxy());
SerializationProxy::registerProxy(typeid(VariableVerletIntegrator), new VariableVerletIntegratorProxy());
SerializationProxy::registerProxy(typeid(VerletIntegrator), new VerletIntegratorProxy());
......
serialization/src/TabulatedFunctionProxies.cpp 0 → 100644
View file @ eb9f735a
/* -------------------------------------------------------------------------- *
* 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) 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/serialization/TabulatedFunctionProxies.h"
#include "openmm/serialization/SerializationNode.h"
#include "openmm/TabulatedFunction.h"
#include <sstream>
using namespace OpenMM;
using namespace std;
Continuous1DFunctionProxy::Continuous1DFunctionProxy() : SerializationProxy("Continuous1DFunction") {
}
void Continuous1DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Continuous1DFunction& function = *reinterpret_cast<const Continuous1DFunction*>(object);
double min, max;
vector<double> values;
function.getFunctionParameters(values, min, max);
node.setDoubleProperty("min", min);
node.setDoubleProperty("max", max);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Continuous1DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Continuous1DFunction(values, node.getDoubleProperty("min"), node.getDoubleProperty("max"));
}
Continuous2DFunctionProxy::Continuous2DFunctionProxy() : SerializationProxy("Continuous2DFunction") {
}
void Continuous2DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Continuous2DFunction& function = *reinterpret_cast<const Continuous2DFunction*>(object);
int xsize, ysize;
double xmin, xmax, ymin, ymax;
vector<double> values;
function.getFunctionParameters(xsize, ysize, values, xmin, xmax, ymin, ymax);
node.setDoubleProperty("xsize", xsize);
node.setDoubleProperty("ysize", ysize);
node.setDoubleProperty("xmin", xmin);
node.setDoubleProperty("xmax", xmax);
node.setDoubleProperty("ymin", ymin);
node.setDoubleProperty("ymax", ymax);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Continuous2DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Continuous2DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), values,
node.getDoubleProperty("xmin"), node.getDoubleProperty("xmax"), node.getDoubleProperty("ymin"), node.getDoubleProperty("ymax"));
}
Continuous3DFunctionProxy::Continuous3DFunctionProxy() : SerializationProxy("Continuous3DFunction") {
}
void Continuous3DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Continuous3DFunction& function = *reinterpret_cast<const Continuous3DFunction*>(object);
int xsize, ysize, zsize;
double xmin, xmax, ymin, ymax, zmin, zmax;
vector<double> values;
function.getFunctionParameters(xsize, ysize, zsize, values, xmin, xmax, ymin, ymax, zmin, zmax);
node.setDoubleProperty("xsize", xsize);
node.setDoubleProperty("ysize", ysize);
node.setDoubleProperty("zsize", zsize);
node.setDoubleProperty("xmin", xmin);
node.setDoubleProperty("xmax", xmax);
node.setDoubleProperty("ymin", ymin);
node.setDoubleProperty("ymax", ymax);
node.setDoubleProperty("zmin", zmin);
node.setDoubleProperty("zmax", zmax);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Continuous3DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Continuous3DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), node.getIntProperty("zsize"), values,
node.getDoubleProperty("xmin"), node.getDoubleProperty("xmax"), node.getDoubleProperty("ymin"), node.getDoubleProperty("ymax"),
node.getDoubleProperty("zmin"), node.getDoubleProperty("zmax"));
}
Discrete1DFunctionProxy::Discrete1DFunctionProxy() : SerializationProxy("Discrete1DFunction") {
}
void Discrete1DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Discrete1DFunction& function = *reinterpret_cast<const Discrete1DFunction*>(object);
vector<double> values;
function.getFunctionParameters(values);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Discrete1DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Discrete1DFunction(values);
}
Discrete2DFunctionProxy::Discrete2DFunctionProxy() : SerializationProxy("Discrete2DFunction") {
}
void Discrete2DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Discrete2DFunction& function = *reinterpret_cast<const Discrete2DFunction*>(object);
int xsize, ysize;
vector<double> values;
function.getFunctionParameters(xsize, ysize, values);
node.setDoubleProperty("xsize", xsize);
node.setDoubleProperty("ysize", ysize);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Discrete2DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Discrete2DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), values);
}
Discrete3DFunctionProxy::Discrete3DFunctionProxy() : SerializationProxy("Discrete3DFunction") {
}
void Discrete3DFunctionProxy::serialize(const void* object, SerializationNode& node) const {
node.setIntProperty("version", 1);
const Discrete3DFunction& function = *reinterpret_cast<const Discrete3DFunction*>(object);
int xsize, ysize, zsize;
vector<double> values;
function.getFunctionParameters(xsize, ysize, zsize, values);
node.setDoubleProperty("xsize", xsize);
node.setDoubleProperty("ysize", ysize);
node.setDoubleProperty("zsize", zsize);
SerializationNode& valuesNode = node.createChildNode("Values");
for (int j = 0; j < (int) values.size(); j++)
valuesNode.createChildNode("Value").setDoubleProperty("v", values[j]);
}
void* Discrete3DFunctionProxy::deserialize(const SerializationNode& node) const {
if (node.getIntProperty("version") != 1)
throw OpenMMException("Unsupported version number");
const SerializationNode& valuesNode = node.getChildNode("Values");
vector<double> values;
for (int j = 0; j < (int) valuesNode.getChildren().size(); j++)
values.push_back(valuesNode.getChildren()[j].getDoubleProperty("v"));
return new Discrete3DFunction(node.getIntProperty("xsize"), node.getIntProperty("ysize"), node.getIntProperty("zsize"), values);
}
serialization/tests/TestSerializeCustomCompoundBondForce.cpp
View file @ eb9f735a
......@@ -62,6 +62,10 @@ void testSerialization() {
particles[2] = 1;
params[0] = 2.1;
force.addBond(particles, params);
vector<double> values(10);
for (int i = 0; i < 10; i++)
values[i] = sin((double) i);
force.addTabulatedFunction("f", new Continuous1DFunction(values, 0.5, 1.5));
// Serialize and then deserialize it.
......@@ -95,6 +99,19 @@ void testSerialization() {
for (int j = 0; j < (int) particles1.size(); j++)
ASSERT_EQUAL(particles1[j], particles2[j]);
}
ASSERT_EQUAL(force.getNumTabulatedFunctions(), force2.getNumTabulatedFunctions());
for (int i = 0; i < force.getNumTabulatedFunctions(); i++) {
double min1, min2, max1, max2;
vector<double> val1, val2;
dynamic_cast<Continuous1DFunction&>(force.getTabulatedFunction(i)).getFunctionParameters(val1, min1, max1);
dynamic_cast<Continuous1DFunction&>(force2.getTabulatedFunction(i)).getFunctionParameters(val2, min2, max2);
ASSERT_EQUAL(force.getTabulatedFunctionName(i), force2.getTabulatedFunctionName(i));
ASSERT_EQUAL(min1, min2);
ASSERT_EQUAL(max1, max2);
ASSERT_EQUAL(val1.size(), val2.size());
for (int j = 0; j < (int) val1.size(); j++)
ASSERT_EQUAL(val1[j], val2[j]);
}
}
int main() {
......
serialization/tests/TestSerializeCustomGBForce.cpp
View file @ eb9f735a
......@@ -63,7 +63,7 @@ void testSerialization() {
vector<double> values(10);
for (int i = 0; i < 10; i++)
values[i] = sin((double) i);
force.addFunction("f", values, 0.5, 1.5);
force.addTabulatedFunction("f", new Discrete1DFunction(values));
// Serialize and then deserialize it.
......@@ -120,16 +120,12 @@ void testSerialization() {
ASSERT_EQUAL(a1, a2);
ASSERT_EQUAL(b1, b2);
}
ASSERT_EQUAL(force.getNumFunctions(), force2.getNumFunctions());
for (int i = 0; i < force.getNumFunctions(); i++) {
string name1, name2;
double min1, min2, max1, max2;
ASSERT_EQUAL(force.getNumTabulatedFunctions(), force2.getNumTabulatedFunctions());
for (int i = 0; i < force.getNumTabulatedFunctions(); i++) {
vector<double> val1, val2;
force.getFunctionParameters(i, name1, val1, min1, max1);
force2.getFunctionParameters(i, name2, val2, min2, max2);
ASSERT_EQUAL(name1, name2);
ASSERT_EQUAL(min1, min2);
ASSERT_EQUAL(max1, max2);
dynamic_cast<Discrete1DFunction&>(force.getTabulatedFunction(i)).getFunctionParameters(val1);
dynamic_cast<Discrete1DFunction&>(force2.getTabulatedFunction(i)).getFunctionParameters(val2);
ASSERT_EQUAL(force.getTabulatedFunctionName(i), force2.getTabulatedFunctionName(i));
ASSERT_EQUAL(val1.size(), val2.size());
for (int j = 0; j < (int) val1.size(); j++)
ASSERT_EQUAL(val1[j], val2[j]);
......
serialization/tests/TestSerializeCustomHbondForce.cpp
View file @ eb9f735a
......@@ -66,7 +66,7 @@ void testSerialization() {
vector<double> values(10);
for (int i = 0; i < 10; i++)
values[i] = sin((double) i);
force.addFunction("f", values, 0.5, 1.5);
force.addTabulatedFunction("f", new Discrete1DFunction(values));
// Serialize and then deserialize it.
......@@ -125,16 +125,12 @@ void testSerialization() {
ASSERT_EQUAL(a1, a2);
ASSERT_EQUAL(b1, b2);
}
ASSERT_EQUAL(force.getNumFunctions(), force2.getNumFunctions());
for (int i = 0; i < force.getNumFunctions(); i++) {
string name1, name2;
double min1, min2, max1, max2;
ASSERT_EQUAL(force.getNumTabulatedFunctions(), force2.getNumTabulatedFunctions());
for (int i = 0; i < force.getNumTabulatedFunctions(); i++) {
vector<double> val1, val2;
force.getFunctionParameters(i, name1, val1, min1, max1);
force2.getFunctionParameters(i, name2, val2, min2, max2);
ASSERT_EQUAL(name1, name2);
ASSERT_EQUAL(min1, min2);
ASSERT_EQUAL(max1, max2);
dynamic_cast<Discrete1DFunction&>(force.getTabulatedFunction(i)).getFunctionParameters(val1);
dynamic_cast<Discrete1DFunction&>(force2.getTabulatedFunction(i)).getFunctionParameters(val2);
ASSERT_EQUAL(force.getTabulatedFunctionName(i), force2.getTabulatedFunctionName(i));
ASSERT_EQUAL(val1.size(), val2.size());
for (int j = 0; j < (int) val1.size(); j++)
ASSERT_EQUAL(val1[j], val2[j]);
......
serialization/tests/TestSerializeCustomNonbondedForce.cpp
View file @ eb9f735a
......@@ -98,14 +98,13 @@ void testSerialization() {
ASSERT_EQUAL(a1, a2);
ASSERT_EQUAL(b1, b2);
}
ASSERT_EQUAL(force.getNumFunctions(), force2.getNumFunctions());
for (int i = 0; i < force.getNumFunctions(); i++) {
string name1, name2;
ASSERT_EQUAL(force.getNumTabulatedFunctions(), force2.getNumTabulatedFunctions());
for (int i = 0; i < force.getNumTabulatedFunctions(); i++) {
double min1, min2, max1, max2;
vector<double> val1, val2;
force.getFunctionParameters(i, name1, val1, min1, max1);
force2.getFunctionParameters(i, name2, val2, min2, max2);
ASSERT_EQUAL(name1, name2);
dynamic_cast<Continuous1DFunction&>(force.getTabulatedFunction(i)).getFunctionParameters(val1, min1, max1);
dynamic_cast<Continuous1DFunction&>(force2.getTabulatedFunction(i)).getFunctionParameters(val2, min2, max2);
ASSERT_EQUAL(force.getTabulatedFunctionName(i), force2.getTabulatedFunctionName(i));
ASSERT_EQUAL(min1, min2);
ASSERT_EQUAL(max1, max2);
ASSERT_EQUAL(val1.size(), val2.size());
......
serialization/tests/TestSerializeTabulatedFunctions.cpp 0 → 100644
View file @ eb9f735a
/* -------------------------------------------------------------------------- *
* 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/TabulatedFunction.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/serialization/XmlSerializer.h"
#include <iostream>
#include <sstream>
using namespace OpenMM;
using namespace std;
void testContinuous1DFunction() {
// Create a function.
double min = 0.5, max = 1.5;
vector<double> values(60);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Continuous1DFunction function(values, min, max);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Continuous1DFunction>(&function, "Function", buffer);
Continuous1DFunction* copy = XmlSerializer::deserialize<Continuous1DFunction>(buffer);
// Compare the two forces to see if they are identical.
double min2, max2;
vector<double> values2;
copy->getFunctionParameters(values2, min2, max2);
ASSERT_EQUAL(min, min2);
ASSERT_EQUAL(max, max2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
void testContinuous2DFunction() {
// Create a function.
int xsize = 5, ysize = 12;
double xmin = 0.5, xmax = 1.5, ymin = 0.1, ymax = 5.0;
vector<double> values(xsize*ysize);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Continuous2DFunction function(xsize, ysize, values, xmin, xmax, ymin, ymax);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Continuous2DFunction>(&function, "Function", buffer);
Continuous2DFunction* copy = XmlSerializer::deserialize<Continuous2DFunction>(buffer);
// Compare the two forces to see if they are identical.
int xsize2, ysize2;
double xmin2, xmax2, ymin2, ymax2;
vector<double> values2;
copy->getFunctionParameters(xsize2, ysize2, values2, xmin2, xmax2, ymin2, ymax2);
ASSERT_EQUAL(xsize, xsize2);
ASSERT_EQUAL(ysize, ysize2);
ASSERT_EQUAL(xmin, xmin2);
ASSERT_EQUAL(xmax, xmax2);
ASSERT_EQUAL(ymin, ymin2);
ASSERT_EQUAL(ymax, ymax2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
void testContinuous3DFunction() {
// Create a function.
int xsize = 5, ysize = 4, zsize = 3;
double xmin = 0.5, xmax = 1.5, ymin = 0.1, ymax = 5.0, zmin = 0.3, zmax = 0.9;
vector<double> values(xsize*ysize*zsize);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Continuous3DFunction function(xsize, ysize, zsize, values, xmin, xmax, ymin, ymax, zmin, zmax);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Continuous3DFunction>(&function, "Function", buffer);
Continuous3DFunction* copy = XmlSerializer::deserialize<Continuous3DFunction>(buffer);
// Compare the two forces to see if they are identical.
int xsize2, ysize2, zsize2;
double xmin2, xmax2, ymin2, ymax2, zmin2, zmax2;
vector<double> values2;
copy->getFunctionParameters(xsize2, ysize2, zsize2, values2, xmin2, xmax2, ymin2, ymax2, zmin2, zmax2);
ASSERT_EQUAL(xsize, xsize2);
ASSERT_EQUAL(ysize, ysize2);
ASSERT_EQUAL(zsize, zsize2);
ASSERT_EQUAL(xmin, xmin2);
ASSERT_EQUAL(xmax, xmax2);
ASSERT_EQUAL(ymin, ymin2);
ASSERT_EQUAL(ymax, ymax2);
ASSERT_EQUAL(zmin, zmin2);
ASSERT_EQUAL(zmax, zmax2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
void testDiscrete1DFunction() {
// Create a function.
vector<double> values(60);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Discrete1DFunction function(values);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Discrete1DFunction>(&function, "Function", buffer);
Discrete1DFunction* copy = XmlSerializer::deserialize<Discrete1DFunction>(buffer);
// Compare the two forces to see if they are identical.
vector<double> values2;
copy->getFunctionParameters(values2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
void testDiscrete2DFunction() {
// Create a function.
int xsize = 5, ysize = 12;
vector<double> values(xsize*ysize);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Discrete2DFunction function(xsize, ysize, values);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Discrete2DFunction>(&function, "Function", buffer);
Discrete2DFunction* copy = XmlSerializer::deserialize<Discrete2DFunction>(buffer);
// Compare the two forces to see if they are identical.
int xsize2, ysize2;
vector<double> values2;
copy->getFunctionParameters(xsize2, ysize2, values2);
ASSERT_EQUAL(xsize, xsize2);
ASSERT_EQUAL(ysize, ysize2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
void testDiscrete3DFunction() {
// Create a function.
int xsize = 5, ysize = 4, zsize = 3;
vector<double> values(xsize*ysize*zsize);
for (int i = 0; i < (int) values.size(); i++)
values[i] = sin((double) i);
Discrete3DFunction function(xsize, ysize, zsize, values);
// Serialize and then deserialize it.
stringstream buffer;
XmlSerializer::serialize<Discrete3DFunction>(&function, "Function", buffer);
Discrete3DFunction* copy = XmlSerializer::deserialize<Discrete3DFunction>(buffer);
// Compare the two forces to see if they are identical.
int xsize2, ysize2, zsize2;
vector<double> values2;
copy->getFunctionParameters(xsize2, ysize2, zsize2, values2);
ASSERT_EQUAL(xsize, xsize2);
ASSERT_EQUAL(ysize, ysize2);
ASSERT_EQUAL(zsize, zsize2);
ASSERT_EQUAL(values.size(), values2.size());
for (int j = 0; j < (int) values.size(); j++)
ASSERT_EQUAL(values[j], values2[j]);
}
int main() {
try {
testContinuous1DFunction();
testContinuous2DFunction();
testContinuous3DFunction();
testDiscrete1DFunction();
testDiscrete2DFunction();
testDiscrete3DFunction();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
tests/TestSplineFitter.cpp
View file @ eb9f735a
......@@ -84,10 +84,91 @@ void testPeriodicSpline() {
}
}
void test2DSpline() {
const int xsize = 15;
const int ysize = 17;
vector<double> x(xsize);
vector<double> y(ysize);
vector<double> f(xsize*ysize);
for (int i = 0; i < xsize; i++)
x[i] = 0.5*i+0.1*sin(double(i));
for (int i = 0; i < ysize; i++)
y[i] = 0.6*i+0.1*sin(double(i));
for (int i = 0; i < xsize; i++)
for (int j = 0; j < ysize; j++)
f[i+j*xsize] = sin(x[i])*cos(0.4*y[j]);
vector<vector<double> > c;
SplineFitter::create2DNaturalSpline(x, y, f, c);
for (int i = 0; i < xsize; i++)
for (int j = 0; j < ysize; j++) {
double value = SplineFitter::evaluate2DSpline(x, y, f, c, x[i], y[j]);
ASSERT_EQUAL_TOL(f[i+j*xsize], value, 1e-6);
}
for (int i = 0; i < 10; i++) {
for (int j = 0; j < 10; j++) {
double s = x[0]+(i+1)*(x[xsize-1]-x[0])/12.0;
double t = y[0]+(j+1)*(y[ysize-1]-y[0])/12.0;
double value = SplineFitter::evaluate2DSpline(x, y, f, c, s, t);
ASSERT_EQUAL_TOL(sin(s)*cos(0.4*t), value, 0.02);
double dx, dy;
SplineFitter::evaluate2DSplineDerivatives(x, y, f, c, s, t, dx, dy);
ASSERT_EQUAL_TOL(cos(s)*cos(0.4*t), dx, 0.05);
ASSERT_EQUAL_TOL(-0.4*sin(s)*sin(0.4*t), dy, 0.05);
}
}
}
void test3DSpline() {
const int xsize = 8;
const int ysize = 9;
const int zsize = 10;
vector<double> x(xsize);
vector<double> y(ysize);
vector<double> z(zsize);
vector<double> f(xsize*ysize*zsize);
for (int i = 0; i < xsize; i++)
x[i] = 0.2*i+0.02*sin(0.4*double(i));
for (int i = 0; i < ysize; i++)
y[i] = 0.2*i+0.02*sin(0.45*double(i));
for (int i = 0; i < zsize; i++)
z[i] = 0.2*i+0.02*sin(0.5*double(i));
for (int i = 0; i < xsize; i++)
for (int j = 0; j < ysize; j++)
for (int k = 0; k < zsize; k++)
f[i+j*xsize+k*xsize*ysize] = sin(x[i])*cos(0.4*y[j])*(1+z[k]);
vector<vector<double> > c;
SplineFitter::create3DNaturalSpline(x, y, z, f, c);
for (int i = 0; i < xsize; i++)
for (int j = 0; j < ysize; j++) {
for (int k = 0; k < zsize; k++) {
double value = SplineFitter::evaluate3DSpline(x, y, z, f, c, x[i], y[j], z[k]);
ASSERT_EQUAL_TOL(f[i+j*xsize+k*xsize*ysize], value, 1e-6);
}
}
for (int i = 0; i < 10; i++) {
for (int j = 0; j < 10; j++) {
for (int k = 0; k < 10; k++) {
double s = x[0]+(i+1)*(x[xsize-1]-x[0])/12.0;
double t = y[0]+(j+1)*(y[ysize-1]-y[0])/12.0;
double u = z[0]+(k+1)*(z[zsize-1]-z[0])/12.0;
double value = SplineFitter::evaluate3DSpline(x, y, z, f, c, s, t, u);
ASSERT_EQUAL_TOL(sin(s)*cos(0.4*t)*(1+u), value, 0.02);
double dx, dy, dz;
SplineFitter::evaluate3DSplineDerivatives(x, y, z, f, c, s, t, u, dx, dy, dz);
ASSERT_EQUAL_TOL(cos(s)*cos(0.4*t)*(1+u), dx, 0.1);
ASSERT_EQUAL_TOL(-0.4*sin(s)*sin(0.4*t)*(1+u), dy, 0.1);
ASSERT_EQUAL_TOL(sin(s)*cos(0.4*t), dz, 0.1);
}
}
}
}
int main() {
try {
testNaturalSpline();
testPeriodicSpline();
test2DSpline();
test3DSpline();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
......
wrappers/generateWrappers.py
View file @ eb9f735a
......@@ -42,7 +42,7 @@ def getText(subNodePath, node):
def convertOpenMMPrefix(name):
return name.replace('OpenMM::', 'OpenMM_')
OPENMM_RE_PATTERN=re.compile("(.*)OpenMM:[a-zA-Z:]*:(.*)")
OPENMM_RE_PATTERN=re.compile("(.*)OpenMM:[a-zA-Z0-9_:]*:(.*)")
def stripOpenMMPrefix(name, rePattern=OPENMM_RE_PATTERN):
try:
m=rePattern.search(name)
......@@ -624,6 +624,8 @@ class CSourceGenerator(WrapperGenerator):
unwrappedType = type[:-1].strip()
if unwrappedType in self.classesByShortName:
unwrappedType = self.classesByShortName[unwrappedType]
if unwrappedType == 'const std::string':
return 'std::string(%s)' % value
return '*'+self.unwrapValue(unwrappedType+'*', value)
if type in self.classesByShortName:
return 'static_cast<%s>(%s)' % (self.classesByShortName[type], value)
......@@ -1665,14 +1667,14 @@ class FortranSourceGenerator(WrapperGenerator):
return type
def isHandleType(self, type):
if type.startswith('OpenMM_'):
return True;
if type == 'Vec3':
return True
if type == 'OpenMM_Vec3':
return False
if type.endswith('*') or type.endswith('&'):
return self.isHandleType(type[:-1].strip())
if type.startswith('const '):
return self.isHandleType(type[6:].strip())
if type.startswith('OpenMM_'):
return True;
return False
def writeOutput(self):
......
wrappers/python/CMakeLists.txt
View file @ eb9f735a
......@@ -55,6 +55,7 @@ foreach(SUBDIR ${SUBDIRS})
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.xml"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.pdb"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.prmtop"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.dms"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.top"
)
foreach(file ${STAGING_INPUT_FILES1})
......
wrappers/python/simtk/openmm/app/amberprmtopfile.py
View file @ eb9f735a
......@@ -31,6 +31,7 @@ USE OR OTHER DEALINGS IN THE SOFTWARE.
__author__ = "Peter Eastman"
__version__ = "1.0"
from math import sqrt
from simtk.openmm.app import Topology
from simtk.openmm.app import PDBFile
from simtk.openmm.app.internal import amber_file_parser
......@@ -118,6 +119,8 @@ class AmberPrmtopFile(object):
element = elem.sodium
elif upper.startswith('MG'):
element = elem.magnesium
elif upper.startswith('ZN'):
element = elem.zinc
else:
try:
element = elem.get_by_symbol(atomName[0])
......@@ -142,7 +145,8 @@ class AmberPrmtopFile(object):
def createSystem(self, nonbondedMethod=ff.NoCutoff, nonbondedCutoff=1.0*unit.nanometer,
constraints=None, rigidWater=True, implicitSolvent=None,
implicitSolventKappa=0.0*(1/unit.nanometer),
implicitSolventSaltConc=0.0*(unit.moles/unit.liter),
implicitSolventKappa=None, temperature=298.15*unit.kelvin,
soluteDielectric=1.0, solventDielectric=78.5,
removeCMMotion=True, hydrogenMass=None, ewaldErrorTolerance=0.0005):
"""Construct an OpenMM System representing the topology described by this prmtop file.
......@@ -155,7 +159,12 @@ class AmberPrmtopFile(object):
Allowed values are None, HBonds, AllBonds, or HAngles.
- rigidWater (boolean=True) If true, water molecules will be fully rigid regardless of the value passed for the constraints argument
- implicitSolvent (object=None) If not None, the implicit solvent model to use. Allowed values are HCT, OBC1, OBC2, GBn, or GBn2.
- implicitSolventKappa (float=0.0*1/unit.nanometer) The Debye-screening parameter corresponding to ionic strength used for implicit solvent
- implicitSolventSaltConc (float=0.0*unit.moles/unit.liter) The salt concentration for GB
calculations (modelled as a debye screening parameter). It is converted to the debye length (kappa)
using the provided temperature and solventDielectric
- temperature (float=300*kelvin) Temperature of the system. Only used to compute the Debye length from
implicitSolventSoltConc
- implicitSolventKappa (float units of 1/length) If this value is set, implicitSolventSaltConc will be ignored.
- soluteDielectric (float=1.0) The solute dielectric constant to use in the implicit solvent model.
- solventDielectric (float=78.5) The solvent dielectric constant to use in the implicit solvent model.
- removeCMMotion (boolean=True) If true, a CMMotionRemover will be added to the System
......@@ -197,10 +206,29 @@ class AmberPrmtopFile(object):
implicitString = 'GBn2'
else:
raise ValueError('Illegal value for implicit solvent model')
sys = amber_file_parser.readAmberSystem(prmtop_loader=self._prmtop, shake=constraintString, nonbondedCutoff=nonbondedCutoff,
nonbondedMethod=methodMap[nonbondedMethod], flexibleConstraints=False, gbmodel=implicitString,
soluteDielectric=soluteDielectric, solventDielectric=solventDielectric, implicitSolventKappa=implicitSolventKappa,
rigidWater=rigidWater, elements=self.elements)
# If implicitSolventKappa is None, compute it from the salt concentration
if implicitSolvent is not None and implicitSolventKappa is None:
if unit.is_quantity(implicitSolventSaltConc):
implicitSolventSaltConc = implicitSolventSaltConc.value_in_unit(unit.moles/unit.liter)
if unit.is_quantity(temperature):
temperature = temperature.value_in_unit(unit.kelvin)
# The constant is 1 / sqrt( epsilon_0 * kB / (2 * NA * q^2 * 1000) )
# where NA is avogadro's number, epsilon_0 is the permittivity of
# free space, q is the elementary charge (this number matches
# Amber's kappa conversion factor)
implicitSolventKappa = 50.33355 * sqrt(implicitSolventSaltConc / solventDielectric / temperature)
# Multiply by 0.73 to account for ion exclusions, and multiply by 10
# to convert to 1/nm from 1/angstroms
implicitSolventKappa *= 7.3
elif implicitSolvent is None:
implicitSolventKappa = 0.0
sys = amber_file_parser.readAmberSystem(prmtop_loader=self._prmtop, shake=constraintString,
nonbondedCutoff=nonbondedCutoff, nonbondedMethod=methodMap[nonbondedMethod],
flexibleConstraints=False, gbmodel=implicitString, soluteDielectric=soluteDielectric,
solventDielectric=solventDielectric, implicitSolventKappa=implicitSolventKappa,
rigidWater=rigidWater, elements=self.elements)
if hydrogenMass is not None:
for atom1, atom2 in self.topology.bonds():
if atom1.element == elem.hydrogen:
......
wrappers/python/simtk/openmm/app/data/absinth.xml
View file @ eb9f735a
......@@ -4151,7 +4151,7 @@
<EnergyTerm type="ParticlePairNoExclusions">
include(chargeGroup1*numChargeGroups+chargeGroup2)*screening1*screening2*138.935456*charge1*charge2/r
</EnergyTerm>
<Function name="sigma" min="0" max="675">
<Function name="sigma" type="Discrete1D">
0.27 0.3 0.285 0.185 0.27 0.285 0.315 0.27 0.235 0.295 0.27 0.30152225 0.355862 0.2932777648 0.235 0.29253280555 0.235 0.29267889715 0.235 0.3817314 0.366188 0.47079995 0.405 0.315 0.3099 0.241
0.3 0.33 0.315 0.265 0.3 0.315 0.345 0.3 0.265 0.325 0.3 0.33152225 0.385862 0.3232777648 0.265 0.32253280555 0.265 0.32267889715 0.265 0.4117314 0.396188 0.50079995 0.435 0.345 0.3399 0.271
0.285 0.315 0.3 0.25 0.285 0.3 0.33 0.285 0.25 0.31 0.285 0.31652225 0.370862 0.3082777648 0.25 0.30753280555 0.25 0.30767889715 0.25 0.3967314 0.381188 0.48579995 0.42 0.33 0.3249 0.256
......
wrappers/python/simtk/openmm/app/data/iamoeba.xml 0 → 100644
View file @ eb9f735a
<ForceField>
<AtomTypes>
<Type name="380" class="73" element="O" mass="15.999"/>
<Type name="381" class="74" element="H" mass="1.008"/>
</AtomTypes>
<Residues>
<Residue name="HOH">
<Atom name="H1" type="381"/>
<Atom name="H2" type="381"/>
<Atom name="O" type="380"/>
<Bond from="0" to="2"/>
<Bond from="1" to="2"/>
</Residue>
</Residues>
<AmoebaBondForce bond-cubic="-25.5" bond-quartic="379.3125">
<Bond class1="73" class2="74" length="9.584047e-02" k="2.3331232e+05"/>
</AmoebaBondForce>
<AmoebaAngleForce angle-cubic="-0.014" angle-quartic="5.6e-05" angle-pentic="-7e-07" angle-sextic="2.2e-08">
<Angle class1="74" class2="73" class3="74" k="6.359379296918e-02" angle1="1.064826e+02"/>
</AmoebaAngleForce>
<AmoebaOutOfPlaneBendForce type="ALLINGER" opbend-cubic="-0.014" opbend-quartic="5.6e-05" opbend-pentic="-7e-07" opbend-sextic="2.2e-08">
<!-- LPW: Mark's force field parsing code requires AmoebaOutOfPlaneBendForce in order to read AmoebaAngleForce, even if the clause is empty -->
</AmoebaOutOfPlaneBendForce>
<AmoebaVdwForce type="BUFFERED-14-7" radiusrule="CUBIC-MEAN" radiustype="R-MIN" radiussize="DIAMETER" epsilonrule="HHG" vdw-13-scale="0.0" vdw-14-scale="1.0" vdw-15-scale="1.0">
<Vdw class="73" sigma="3.645297e-01" epsilon="8.2348e-01" reduction="1.0"/>
<Vdw class="74" sigma="0.0" epsilon="0.0" reduction="1.0"/>
</AmoebaVdwForce>
<AmoebaMultipoleForce direct11Scale="0.0" direct12Scale="1.0" direct13Scale="1.0" direct14Scale="1.0" mpole12Scale="0.0" mpole13Scale="0.0" mpole14Scale="0.4" mpole15Scale="0.8" mutual11Scale="1.0" mutual12Scale="1.0" mutual13Scale="1.0" mutual14Scale="1.0" polar12Scale="0.0" polar13Scale="0.0" polar14Intra="0.5" polar14Scale="1.0" polar15Scale="1.0">
<Multipole type="380" kz="-381" kx="-381" c0="-5.94024e-01" d1="0.0" d2="0.0" d3="4.682021361460e-03" q11="2.111247211390e-04" q21="0.0" q22="-3.009710770960e-04" q31="0.0" q32="0.0" q33="8.984635595700e-05"/>
<Multipole type="381" kz="380" kx="381" c0="2.97012e-01" d1="-4.969244847950e-03" d2="0.0" d3="-6.646702999580e-03" q11="1.750551751017e-04" q21="0.0" q22="2.029112480700e-05" q31="-3.392685963908e-05" q32="0.0" q33="-1.953462999087e-04"/>
<Polarize type="380" polarizability="8.063631227791e-04" thole="2.36164e-01" pgrp1="381"/>
<Polarize type="381" polarizability="5.048434386104e-04" thole="2.36164e-01" pgrp1="380"/>
</AmoebaMultipoleForce>
<AmoebaUreyBradleyForce cubic="0.0" quartic="0.0">
<UreyBradley class1="74" class2="73" class3="74" k="-4.31294e+03" d="1.535676676685e-01"/>
</AmoebaUreyBradleyForce>
</ForceField>
wrappers/python/simtk/openmm/app/forcefield.py
View file @ eb9f735a
......@@ -1509,7 +1509,17 @@ class CustomGBGenerator:
generator.energyTerms.append((term.text, computationMap[term.attrib['type']]))
for function in element.findall("Function"):
values = [float(x) for x in function.text.split()]
generator.functions.append((function.attrib['name'], values, float(function.attrib['min']), float(function.attrib['max'])))
if 'type' in function.attrib:
type = function.attrib['type']
else:
type = 'Continuous1D'
params = {}
for key in function.attrib:
if key.endswith('size'):
params[key] = int(function.attrib[key])
elif key.endswith('min') or key.endswith('max'):
params[key] = float(function.attrib[key])
generator.functions.append((function.attrib['name'], type, values, params))
def createForce(self, sys, data, nonbondedMethod, nonbondedCutoff, args):
methodMap = {NoCutoff:mm.CustomGBForce.NoCutoff,
......@@ -1526,8 +1536,19 @@ class CustomGBGenerator:
force.addComputedValue(value[0], value[1], value[2])
for term in self.energyTerms:
force.addEnergyTerm(term[0], term[1])
for function in self.functions:
force.addFunction(function[0], function[1], function[2], function[3])
for (name, type, values, params) in self.functions:
if type == 'Continuous1D':
force.addTabulatedFunction(name, mm.Continuous1DFunction(values, params['min'], params['max']))
elif type == 'Continuous2D':
force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax']))
elif type == 'Continuous3D':
force.addTabulatedFunction(name, mm.Continuous2DFunction(params['xsize'], params['ysize'], params['zsize'], values, params['xmin'], params['xmax'], params['ymin'], params['ymax'], params['zmin'], params['zmax']))
elif type == 'Discrete1D':
force.addTabulatedFunction(name, mm.Discrete1DFunction(values))
elif type == 'Discrete2D':
force.addTabulatedFunction(name, mm.Discrete2DFunction(params['xsize'], params['ysize'], values))
elif type == 'Discrete3D':
force.addTabulatedFunction(name, mm.Discrete2DFunction(params['xsize'], params['ysize'], params['zsize'], values))
for atom in data.atoms:
t = data.atomType[atom]
if t in self.typeMap:
......
wrappers/python/simtk/openmm/app/internal/amber_file_parser.py
View file @ eb9f735a
......@@ -890,7 +890,7 @@ def readAmberSystem(prmtop_filename=None, prmtop_loader=None, shake=None, gbmode
else:
raise Exception("Illegal value specified for implicit solvent model")
for iAtom in range(prmtop.getNumAtoms()):
if gbmodel == 'OBC2':
if gbmodel == 'OBC2' and implicitSolventKappa == 0:
gb.addParticle(charges[iAtom], gb_parms[iAtom][0], gb_parms[iAtom][1])
elif gbmodel == 'GBn2':
gb.addParticle([charges[iAtom], gb_parms[iAtom][0], gb_parms[iAtom][1],
......
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