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Commit 50fe7be0 authored by Peter Eastman's avatar Peter Eastman
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Changed mechanism for setting barostat temperature

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Showing with 102 additions and 72 deletions
openmmapi/include/openmm/MonteCarloAnisotropicBarostat.h
View file @ 50fe7be0
......@@ -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) 2010-2013 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman, Lee-Ping Wang *
* Contributors: *
* *
......@@ -81,17 +81,25 @@ public:
static const std::string key = "MonteCarloPressureZ";
return key;
}
/**
* This is the name of the parameter which stores the current temperature at which the
* system is being maintained (in Kelvin)
*/
static const std::string& Temperature() {
static const std::string key = "AnisotropicMonteCarloTemperature";
return key;
}
/**
* Create a MonteCarloAnisotropicBarostat.
*
* @param defaultPressure The default pressure acting on each axis (in bar)
* @param temperature the temperature at which the system is being maintained (in Kelvin)
* @param scaleX whether to allow the X dimension of the periodic box to change size
* @param scaleY whether to allow the Y dimension of the periodic box to change size
* @param scaleZ whether to allow the Z dimension of the periodic box to change size
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
* @param defaultPressure The default pressure acting on each axis (in bar)
* @param defaultTemperature the default temperature at which the system is being maintained (in Kelvin)
* @param scaleX whether to allow the X dimension of the periodic box to change size
* @param scaleY whether to allow the Y dimension of the periodic box to change size
* @param scaleZ whether to allow the Z dimension of the periodic box to change size
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
*/
MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double temperature, bool scaleX = true, bool scaleY = true, bool scaleZ = true, int frequency = 25);
MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double defaultTemperature, bool scaleX = true, bool scaleY = true, bool scaleZ = true, int frequency = 25);
/**
* Get the default pressure (in bar).
*
......@@ -142,18 +150,19 @@ public:
frequency = freq;
}
/**
* Get the temperature at which the system is being maintained, measured in Kelvin.
* Get the default temperature at which the system is being maintained, measured in Kelvin.
*/
double getTemperature() const {
return temperature;
double getDefaultTemperature() const {
return defaultTemperature;
}
/**
* Set the temperature at which the system is being maintained.
* Set the default temperature at which the system is being maintained. This will affect any new Contexts you create,
* but not ones that already exist.
*
* @param temp the system temperature, measured in Kelvin.
*/
void setTemperature(double temp) {
temperature = temp;
void setDefaultTemperature(double temp) {
defaultTemperature = temp;
}
/**
* Get the random number seed. See setRandomNumberSeed() for details.
......@@ -188,7 +197,7 @@ protected:
ForceImpl* createImpl() const;
private:
Vec3 defaultPressure;
double temperature;
double defaultTemperature;
bool scaleX, scaleY, scaleZ;
int frequency, randomNumberSeed;
};
......
openmmapi/include/openmm/MonteCarloBarostat.h
View file @ 50fe7be0
......@@ -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) 2010 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -58,14 +58,22 @@ public:
static const std::string key = "MonteCarloPressure";
return key;
}
/**
* This is the name of the parameter which stores the current temperature at which the
* system is being maintained (in Kelvin)
*/
static const std::string& Temperature() {
static const std::string key = "MonteCarloTemperature";
return key;
}
/**
* Create a MonteCarloBarostat.
*
* @param defaultPressure the default pressure acting on the system (in bar)
* @param temperature the temperature at which the system is being maintained (in Kelvin)
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
* @param defaultPressure the default pressure acting on the system (in bar)
* @param defaultTemperature the default temperature at which the system is being maintained (in Kelvin)
* @param frequency the frequency at which Monte Carlo pressure changes should be attempted (in time steps)
*/
MonteCarloBarostat(double defaultPressure, double temperature, int frequency = 25);
MonteCarloBarostat(double defaultPressure, double defaultTemperature, int frequency = 25);
/**
* Get the default pressure acting on the system (in bar).
*
......@@ -98,18 +106,19 @@ public:
frequency = freq;
}
/**
* Get the temperature at which the system is being maintained, measured in Kelvin.
* Get the default temperature at which the system is being maintained, measured in Kelvin.
*/
double getTemperature() const {
return temperature;
double getDefaultTemperature() const {
return defaultTemperature;
}
/**
* Set the temperature at which the system is being maintained.
* Set the default temperature at which the system is being maintained. This will affect any new Contexts you create,
* but not ones that already exist.
*
* @param temp the system temperature, measured in Kelvin.
*/
void setTemperature(double temp) {
temperature = temp;
void setDefaultTemperature(double temp) {
defaultTemperature = temp;
}
/**
* Get the random number seed. See setRandomNumberSeed() for details.
......@@ -143,7 +152,7 @@ public:
protected:
ForceImpl* createImpl() const;
private:
double defaultPressure, temperature;
double defaultPressure, defaultTemperature;
int frequency, randomNumberSeed;
};
......
openmmapi/include/openmm/MonteCarloMembraneBarostat.h
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -111,17 +111,25 @@ public:
static const std::string key = "MembraneMonteCarloSurfaceTension";
return key;
}
/**
* This is the name of the parameter which stores the current temperature at which the
* system is being maintained (in Kelvin)
*/
static const std::string& Temperature() {
static const std::string key = "MembraneMonteCarloTemperature";
return key;
}
/**
* Create a MonteCarloMembraneBarostat.
*
* @param defaultPressure the default pressure acting on the system (in bar)
* @param defaultSurfaceTension the default surface tension acting on the system (in bar*nm)
* @param temperature the temperature at which the system is being maintained (in Kelvin)
* @param defaultTemperature the default temperature at which the system is being maintained (in Kelvin)
* @param xymode the mode specifying the behavior of the X and Y axes
* @param zmode the mode specifying the behavior of the Z axis
* @param frequency the frequency at which Monte Carlo volume changes should be attempted (in time steps)
*/
MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency = 25);
MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double defaultTemperature, XYMode xymode, ZMode zmode, int frequency = 25);
/**
* Get the default pressure acting on the system (in bar).
*
......@@ -171,18 +179,19 @@ public:
frequency = freq;
}
/**
* Get the temperature at which the system is being maintained, measured in Kelvin.
* Get the default temperature at which the system is being maintained, measured in Kelvin.
*/
double getTemperature() const {
return temperature;
double getDefaultTemperature() const {
return defaultTemperature;
}
/**
* Set the temperature at which the system is being maintained.
* Set the default temperature at which the system is being maintained. This will affect any new Contexts you create,
* but not ones that already exist.
*
* @param temp the system temperature, measured in Kelvin.
*/
void setTemperature(double temp) {
temperature = temp;
void setDefaultTemperature(double temp) {
defaultTemperature = temp;
}
/**
* Get the mode specifying the behavior of the X and Y axes.
......@@ -240,7 +249,7 @@ public:
protected:
ForceImpl* createImpl() const;
private:
double defaultPressure, defaultSurfaceTension, temperature;
double defaultPressure, defaultSurfaceTension, defaultTemperature;
XYMode xymode;
ZMode zmode;
int frequency, randomNumberSeed;
......
openmmapi/src/MonteCarloAnisotropicBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -34,8 +34,8 @@
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) {
MonteCarloAnisotropicBarostat::MonteCarloAnisotropicBarostat(const Vec3& defaultPressure, double defaultTemperature, bool scaleX, bool scaleY, bool scaleZ, int frequency) :
defaultPressure(defaultPressure), defaultTemperature(defaultTemperature), scaleX(scaleX), scaleY(scaleY), scaleZ(scaleZ), frequency(frequency) {
setRandomNumberSeed(0);
}
......
openmmapi/src/MonteCarloAnisotropicBarostatImpl.cpp
View file @ 50fe7be0
......@@ -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) 2010-2013 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman, Lee-Ping Wang *
* Contributors: *
* *
......@@ -119,7 +119,7 @@ void MonteCarloAnisotropicBarostatImpl::updateContextState(ContextImpl& context)
// Compute the energy of the modified system.
double finalEnergy = context.getOwner().getState(State::Energy).getPotentialEnergy();
double kT = BOLTZ*owner.getTemperature();
double kT = BOLTZ*context.getParameter(MonteCarloAnisotropicBarostat::Temperature());
double w = finalEnergy-initialEnergy + pressure*deltaVolume - context.getMolecules().size()*kT*std::log(newVolume/volume);
if (w > 0 && genrand_real2(random) > std::exp(-w/kT)) {
// Reject the step.
......@@ -150,6 +150,7 @@ std::map<std::string, double> MonteCarloAnisotropicBarostatImpl::getDefaultParam
parameters[MonteCarloAnisotropicBarostat::PressureX()] = getOwner().getDefaultPressure()[0];
parameters[MonteCarloAnisotropicBarostat::PressureY()] = getOwner().getDefaultPressure()[1];
parameters[MonteCarloAnisotropicBarostat::PressureZ()] = getOwner().getDefaultPressure()[2];
parameters[MonteCarloAnisotropicBarostat::Temperature()] = getOwner().getDefaultTemperature();
return parameters;
}
......
openmmapi/src/MonteCarloBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -34,8 +34,8 @@
using namespace OpenMM;
MonteCarloBarostat::MonteCarloBarostat(double defaultPressure, double temperature, int frequency) :
defaultPressure(defaultPressure), temperature(temperature), frequency(frequency) {
MonteCarloBarostat::MonteCarloBarostat(double defaultPressure, double defaultTemperature, int frequency) :
defaultPressure(defaultPressure), defaultTemperature(defaultTemperature), frequency(frequency) {
setRandomNumberSeed(0);
}
......
openmmapi/src/MonteCarloBarostatImpl.cpp
View file @ 50fe7be0
......@@ -89,7 +89,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
double finalEnergy = context.getOwner().getState(State::Energy).getPotentialEnergy();
double pressure = context.getParameter(MonteCarloBarostat::Pressure())*(AVOGADRO*1e-25);
double kT = BOLTZ*owner.getTemperature();
double kT = BOLTZ*context.getParameter(MonteCarloBarostat::Temperature());
double w = finalEnergy-initialEnergy + pressure*deltaVolume - context.getMolecules().size()*kT*std::log(newVolume/volume);
if (w > 0 && genrand_real2(random) > std::exp(-w/kT)) {
// Reject the step.
......@@ -118,6 +118,7 @@ void MonteCarloBarostatImpl::updateContextState(ContextImpl& context) {
std::map<std::string, double> MonteCarloBarostatImpl::getDefaultParameters() {
std::map<std::string, double> parameters;
parameters[MonteCarloBarostat::Pressure()] = getOwner().getDefaultPressure();
parameters[MonteCarloBarostat::Temperature()] = getOwner().getDefaultTemperature();
return parameters;
}
......
openmmapi/src/MonteCarloMembraneBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -34,8 +34,8 @@
using namespace OpenMM;
MonteCarloMembraneBarostat::MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double temperature, XYMode xymode, ZMode zmode, int frequency) :
defaultPressure(defaultPressure), defaultSurfaceTension(defaultSurfaceTension), temperature(temperature),
MonteCarloMembraneBarostat::MonteCarloMembraneBarostat(double defaultPressure, double defaultSurfaceTension, double defaultTemperature, XYMode xymode, ZMode zmode, int frequency) :
defaultPressure(defaultPressure), defaultSurfaceTension(defaultSurfaceTension), defaultTemperature(defaultTemperature),
xymode(xymode), zmode(zmode), frequency(frequency) {
setRandomNumberSeed(0);
}
......
openmmapi/src/MonteCarloMembraneBarostatImpl.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman, Lee-Ping Wang *
* Contributors: *
* *
......@@ -120,7 +120,7 @@ void MonteCarloMembraneBarostatImpl::updateContextState(ContextImpl& context) {
// Compute the energy of the modified system.
double finalEnergy = context.getOwner().getState(State::Energy).getPotentialEnergy();
double kT = BOLTZ*owner.getTemperature();
double kT = BOLTZ*context.getParameter(MonteCarloMembraneBarostat::Temperature());
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.
......@@ -150,6 +150,7 @@ std::map<std::string, double> MonteCarloMembraneBarostatImpl::getDefaultParamete
std::map<std::string, double> parameters;
parameters[MonteCarloMembraneBarostat::Pressure()] = getOwner().getDefaultPressure();
parameters[MonteCarloMembraneBarostat::SurfaceTension()] = getOwner().getDefaultSurfaceTension();
parameters[MonteCarloMembraneBarostat::Temperature()] = getOwner().getDefaultTemperature();
return parameters;
}
......
platforms/reference/tests/TestReferenceMonteCarloMembraneBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2008-2014 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -82,7 +82,7 @@ void testIdealGas(MonteCarloMembraneBarostat::XYMode xymode, MonteCarloMembraneB
// Test it for three different temperatures.
for (int i = 0; i < 3; i++) {
barostat->setTemperature(temp[i]);
barostat->setDefaultTemperature(temp[i]);
LangevinIntegrator integrator(temp[i], 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......
serialization/src/MonteCarloAnisotropicBarostatProxy.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -52,7 +52,7 @@ void MonteCarloAnisotropicBarostatProxy::serialize(const void* object, Serializa
node.setBoolProperty("scalex", force.getScaleX());
node.setBoolProperty("scaley", force.getScaleY());
node.setBoolProperty("scalez", force.getScaleZ());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("frequency", force.getFrequency());
node.setIntProperty("randomSeed", force.getRandomNumberSeed());
}
......
serialization/src/MonteCarloBarostatProxy.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -46,7 +46,7 @@ void MonteCarloBarostatProxy::serialize(const void* object, SerializationNode& n
const MonteCarloBarostat& force = *reinterpret_cast<const MonteCarloBarostat*>(object);
node.setIntProperty("forceGroup", force.getForceGroup());
node.setDoubleProperty("pressure", force.getDefaultPressure());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("frequency", force.getFrequency());
node.setIntProperty("randomSeed", force.getRandomNumberSeed());
}
......
serialization/src/MonteCarloMembraneBarostatProxy.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -47,7 +47,7 @@ void MonteCarloMembraneBarostatProxy::serialize(const void* object, Serializatio
node.setIntProperty("forceGroup", force.getForceGroup());
node.setDoubleProperty("pressure", force.getDefaultPressure());
node.setDoubleProperty("surfaceTension", force.getDefaultSurfaceTension());
node.setDoubleProperty("temperature", force.getTemperature());
node.setDoubleProperty("temperature", force.getDefaultTemperature());
node.setIntProperty("xymode", force.getXYMode());
node.setIntProperty("zmode", force.getZMode());
node.setIntProperty("frequency", force.getFrequency());
......
serialization/tests/TestSerializeMonteCarloAnisotropicBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -56,7 +56,7 @@ void testSerialization() {
MonteCarloAnisotropicBarostat& force2 = *copy;
ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL_VEC(force.getDefaultPressure(), force2.getDefaultPressure(), 0.0);
ASSERT_EQUAL(force.getTemperature(), force2.getTemperature());
ASSERT_EQUAL(force.getDefaultTemperature(), force2.getDefaultTemperature());
ASSERT_EQUAL(force.getScaleX(), force2.getScaleX());
ASSERT_EQUAL(force.getScaleY(), force2.getScaleY());
ASSERT_EQUAL(force.getScaleZ(), force2.getScaleZ());
......
serialization/tests/TestSerializeMonteCarloBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -56,7 +56,7 @@ void testSerialization() {
MonteCarloBarostat& force2 = *copy;
ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force.getDefaultPressure(), force2.getDefaultPressure());
ASSERT_EQUAL(force.getTemperature(), force2.getTemperature());
ASSERT_EQUAL(force.getDefaultTemperature(), force2.getDefaultTemperature());
ASSERT_EQUAL(force.getFrequency(), force2.getFrequency());
ASSERT_EQUAL(force.getRandomNumberSeed(), force2.getRandomNumberSeed());
}
......
serialization/tests/TestSerializeMonteCarloMembraneBarostat.cpp
View file @ 50fe7be0
......@@ -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) 2010-2014 Stanford University and the Authors. *
* Portions copyright (c) 2010-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -57,7 +57,7 @@ void testSerialization() {
ASSERT_EQUAL(force.getForceGroup(), force2.getForceGroup());
ASSERT_EQUAL(force.getDefaultPressure(), force2.getDefaultPressure());
ASSERT_EQUAL(force.getDefaultSurfaceTension(), force2.getDefaultSurfaceTension());
ASSERT_EQUAL(force.getTemperature(), force2.getTemperature());
ASSERT_EQUAL(force.getDefaultTemperature(), force2.getDefaultTemperature());
ASSERT_EQUAL(force.getXYMode(), force2.getXYMode());
ASSERT_EQUAL(force.getZMode(), force2.getZMode());
ASSERT_EQUAL(force.getFrequency(), force2.getFrequency());
......
tests/TestMonteCarloAnisotropicBarostat.h
View file @ 50fe7be0
......@@ -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) 2008-2015 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman, Lee-Ping Wang *
* Contributors: *
* *
......@@ -75,7 +75,7 @@ void testIdealGas() {
// Test it for three different temperatures.
for (int i = 0; i < 3; i++) {
barostat->setTemperature(temp[i]);
barostat->setDefaultTemperature(temp[i]);
LangevinIntegrator integrator(temp[i], 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......@@ -135,7 +135,7 @@ void testIdealGasAxis(int axis) {
// Test it for three different temperatures.
for (int i = 0; i < 3; i++) {
barostat->setTemperature(temp[i]);
barostat->setDefaultTemperature(temp[i]);
LangevinIntegrator integrator(temp[i], 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......@@ -371,7 +371,7 @@ void testEinsteinCrystal() {
// Create the barostat.
MonteCarloAnisotropicBarostat* barostat = new MonteCarloAnisotropicBarostat(Vec3(pres3[p], pres3[p], pres3[p]), temp, (a==0||a==3), (a==1||a==3), (a==2||a==3), frequency);
system.addForce(barostat);
barostat->setTemperature(temp);
barostat->setDefaultTemperature(temp);
LangevinIntegrator integrator(temp, 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......@@ -417,7 +417,7 @@ void testEinsteinCrystal() {
// Create the barostat.
MonteCarloBarostat* barostat = new MonteCarloBarostat(pres3[p], temp, frequency);
system.addForce(barostat);
barostat->setTemperature(temp);
barostat->setDefaultTemperature(temp);
LangevinIntegrator integrator(temp, 0.1, 0.001);
Context context(system, integrator, platform);
context.setPositions(positions);
......
tests/TestMonteCarloBarostat.h
View file @ 50fe7be0
......@@ -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) 2008-2015 Stanford University and the Authors. *
* Portions copyright (c) 2008-2016 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -111,7 +111,7 @@ void testIdealGas() {
// Test it for three different temperatures.
for (int i = 0; i < 3; i++) {
barostat->setTemperature(temp[i]);
barostat->setDefaultTemperature(temp[i]);
LangevinIntegrator integrator(temp[i], 0.1, 0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
......
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