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Commit cef58048 authored by peastman's avatar peastman
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Merge pull request #1119 from peastman/centroid 

Created CustomCentroidBondForce
parents b665dfcb ca805216
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docs-source/usersguide/theory.rst
View file @ cef58048
...@@ -861,6 +861,28 @@ Parameters may be specified in two ways: ...@@ -861,6 +861,28 @@ Parameters may be specified in two ways:
* Per-bond parameters are defined by specifying a value for each bond. * Per-bond parameters are defined by specifying a value for each bond.
CustomCentroidBondForce
***********************
CustomCentroidBondForce is very similar to CustomCompoundBondForce, but instead
of creating bonds between individual particles, the bonds are between the
centers of groups of particles. This is useful for purposes such as restraining
the distance between two molecules or pinning the center of mass of a single
molecule.
The first step in computing this force is to calculate the center position of
each defined group of particles. This is calculated as a weighted average of
the positions of all the particles in the group, with the weights being user
defined. The computation then proceeds exactly as with CustomCompoundBondForce,
but the energy of each "bond" is now calculated based on the centers of a set
of groups, rather than on the positions of individual particles.
This class supports all the same function types and features as
CustomCompoundBondForce. In fact, any interaction that could be implemented
with CustomCompoundBondForce can also be implemented with this class, simply by
defining each group to contain only a single atom.
CustomManyParticleForce CustomManyParticleForce
*********************** ***********************
......
olla/include/openmm/kernels.h
View file @ cef58048
...@@ -38,6 +38,7 @@ ...@@ -38,6 +38,7 @@
#include "openmm/CMMotionRemover.h" #include "openmm/CMMotionRemover.h"
#include "openmm/CustomAngleForce.h" #include "openmm/CustomAngleForce.h"
#include "openmm/CustomBondForce.h" #include "openmm/CustomBondForce.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/CustomCompoundBondForce.h" #include "openmm/CustomCompoundBondForce.h"
#include "openmm/CustomExternalForce.h" #include "openmm/CustomExternalForce.h"
#include "openmm/CustomGBForce.h" #include "openmm/CustomGBForce.h"
...@@ -801,6 +802,41 @@ public: ...@@ -801,6 +802,41 @@ public:
virtual void copyParametersToContext(ContextImpl& context, const CustomHbondForce& force) = 0; virtual void copyParametersToContext(ContextImpl& context, const CustomHbondForce& force) = 0;
}; };
/**
* This kernel is invoked by CustomCentroidBondForce to calculate the forces acting on the system and the energy of the system.
*/
class CalcCustomCentroidBondForceKernel : public KernelImpl {
public:
static std::string Name() {
return "CalcCustomCentroidBondForce";
}
CalcCustomCentroidBondForceKernel(std::string name, const Platform& platform) : KernelImpl(name, platform) {
}
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the CustomCentroidBondForce this kernel will be used for
*/
virtual void initialize(const System& system, const CustomCentroidBondForce& force) = 0;
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
virtual double execute(ContextImpl& context, bool includeForces, bool includeEnergy) = 0;
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomCentroidBondForce to copy the parameters from
*/
virtual void copyParametersToContext(ContextImpl& context, const CustomCentroidBondForce& force) = 0;
};
/** /**
* This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system and the energy of the system. * This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system and the energy of the system.
*/ */
......
openmmapi/include/OpenMM.h
View file @ cef58048
...@@ -9,7 +9,7 @@ ...@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for * * Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. * * Medical Research, grant U54 GM072970. See https://simtk.org. *
* * * *
* Portions copyright (c) 2009 Stanford University and the Authors. * * Portions copyright (c) 2009-2015 Stanford University and the Authors. *
* Authors: Peter Eastman * * Authors: Peter Eastman *
* Contributors: * * Contributors: *
* * * *
...@@ -37,6 +37,7 @@ ...@@ -37,6 +37,7 @@
#include "openmm/CMAPTorsionForce.h" #include "openmm/CMAPTorsionForce.h"
#include "openmm/CMMotionRemover.h" #include "openmm/CMMotionRemover.h"
#include "openmm/CustomBondForce.h" #include "openmm/CustomBondForce.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/CustomCompoundBondForce.h" #include "openmm/CustomCompoundBondForce.h"
#include "openmm/CustomAngleForce.h" #include "openmm/CustomAngleForce.h"
#include "openmm/CustomTorsionForce.h" #include "openmm/CustomTorsionForce.h"
......
openmmapi/include/openmm/CustomCentroidBondForce.h 0 → 100644
View file @ cef58048
#ifndef OPENMM_CUSTOMCENTROIDBONDFORCE_H_
#define OPENMM_CUSTOMCENTROIDBONDFORCE_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) 2008-2015 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 "TabulatedFunction.h"
#include "Force.h"
#include "Vec3.h"
#include <vector>
#include "internal/windowsExport.h"
namespace OpenMM {
/**
* This class is similar to CustomCompoundBondForce, but instead of applying forces between individual particles,
* it applies them between the centers of groups of particles. This is useful for a variety of purposes, such as
* restraints to keep two molecules from moving too far apart.
*
* When using this class, you define groups of particles, and the center of each group is calculated as a weighted
* average of the particle positions. By default, the particle masses are used as weights, so the center position
* is the center of mass. You can optionally specify different weights to use. You then add bonds just as with
* CustomCompoundBondForce, but instead of specifying the particles that make up a bond, you specify the groups.
*
* When creating a CustomCentroidBondForce, you specify the number of groups involved in a bond, and an expression
* for the energy of each bond. It may depend on the center positions of individual groups, the distances between
* the centers of pairs of groups, the angles formed by sets of three groups, and the dihedral angles formed by
* sets of four groups.
*
* We refer to the groups in a bond as g1, g2, g3, etc. For each bond, CustomCentroidBondForce evaluates a
* user supplied algebraic expression to determine the interaction energy. The expression may depend on the
* following variables and functions:
*
* <ul>
* <li>x1, y1, z1, x2, y2, z2, etc.: The x, y, and z coordinates of the centers of the groups. For example, x1
* is the x coordinate of the center of group g1, and y3 is the y coordinate of the center of group g3.</li>
* <li>distance(g1, g2): the distance between the centers of groups g1 and g2 (where "g1" and "g2" may be replaced
* by the names of whichever groups you want to calculate the distance between).</li>
* <li>angle(g1, g2, g3): the angle formed by the centers of the three specified groups.</li>
* <li>dihedral(g1, g2, g3, g4): the dihedral angle formed by the centers of the four specified groups.</li>
* </ul>
*
* The expression also may involve tabulated functions, and may depend on arbitrary global and per-bond parameters.
*
* To use this class, create a CustomCentroidBondForce object, passing an algebraic expression to the constructor
* that defines the interaction energy of each bond. Then call addPerBondParameter() to define per-bond
* parameters and addGlobalParameter() to define global parameters. The values of per-bond parameters are specified
* as part of the system definition, while values of global parameters may be modified during a simulation by calling
* Context::setParameter().
*
* Next call addGroup() to define the particle groups. Each group is specified by the particles it contains, and
* the weights to use when computing the center position.
*
* Then call addBond() to define bonds and specify their parameter values. After a bond has been added, you can
* modify its parameters by calling setBondParameters(). This will have no effect on Contexts that already exist unless
* you call updateParametersInContext().
*
* As an example, the following code creates a CustomCentroidBondForce that implements a harmonic force between the
* centers of mass of two groups of particles.
*
* <tt><pre>
* CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "0.5*k*distance(g1,g2)^2");
* force->addPerBondParameter("k");
* force->addGroup(particles1);
* force->addGroup(particles2);
* vector<int> bondGroups;
* bondGroups.push_back(0);
* bondGroups.push_back(1);
* vector<double> bondParameters;
* bondParameters.push_back(k);
* force->addBond(bondGroups, bondParameters);
* </pre></tt>
*
* Expressions may involve the operators + (add), - (subtract), * (multiply), / (divide), and ^ (power), and the following
* functions: sqrt, exp, log, sin, cos, sec, csc, tan, cot, asin, acos, atan, sinh, cosh, tanh, erf, erfc, min, max, abs, floor, ceil, step, delta, select. All trigonometric functions
* are defined in radians, and log is the natural logarithm. step(x) = 0 if x is less than 0, 1 otherwise. delta(x) = 1 if x is 0, 0 otherwise.
* select(x,y,z) = z if x = 0, y otherwise.
*
* In addition, you can call addTabulatedFunction() to define a new function based on tabulated values. You specify the function by
* creating a TabulatedFunction object. That function can then appear in the expression.
*/
class OPENMM_EXPORT CustomCentroidBondForce : public Force {
public:
/**
* Create a CustomCentroidBondForce.
*
* @param numGroups the number of groups used to define each bond
* @param energy an algebraic expression giving the interaction energy of each bond as a function
* of particle positions, inter-particle distances, angles, and dihedrals, and any global
* and per-bond parameters
*/
explicit CustomCentroidBondForce(int numGroups, const std::string& energy);
~CustomCentroidBondForce();
/**
* Get the number of groups used to define each bond.
*/
int getNumGroupsPerBond() const {
return groupsPerBond;
}
/**
* Get the number of particle groups that have been defined.
*/
int getNumGroups() const {
return groups.size();
}
/**
* Get the number of bonds for which force field parameters have been defined.
*/
int getNumBonds() const {
return bonds.size();
}
/**
* Get the number of per-bond parameters that the interaction depends on.
*/
int getNumPerBondParameters() const {
return bondParameters.size();
}
/**
* Get the number of global parameters that the interaction depends on.
*/
int getNumGlobalParameters() const {
return globalParameters.size();
}
/**
* Get the number of tabulated functions that have been defined.
*/
int getNumTabulatedFunctions() const {
return functions.size();
}
/**
* Get the number of tabulated functions that have been defined.
*
* @deprecated This method exists only for backward compatibility. Use getNumTabulatedFunctions() instead.
*/
int getNumFunctions() const {
return functions.size();
}
/**
* Get the algebraic expression that gives the interaction energy of each bond
*/
const std::string& getEnergyFunction() const;
/**
* Set the algebraic expression that gives the interaction energy of each bond
*/
void setEnergyFunction(const std::string& energy);
/**
* Add a new per-bond parameter that the interaction may depend on.
*
* @param name the name of the parameter
* @return the index of the parameter that was added
*/
int addPerBondParameter(const std::string& name);
/**
* Get the name of a per-bond parameter.
*
* @param index the index of the parameter for which to get the name
* @return the parameter name
*/
const std::string& getPerBondParameterName(int index) const;
/**
* Set the name of a per-bond parameter.
*
* @param index the index of the parameter for which to set the name
* @param name the name of the parameter
*/
void setPerBondParameterName(int index, const std::string& name);
/**
* Add a new global parameter that the interaction may depend on.
*
* @param name the name of the parameter
* @param defaultValue the default value of the parameter
* @return the index of the parameter that was added
*/
int addGlobalParameter(const std::string& name, double defaultValue);
/**
* Get the name of a global parameter.
*
* @param index the index of the parameter for which to get the name
* @return the parameter name
*/
const std::string& getGlobalParameterName(int index) const;
/**
* Set the name of a global parameter.
*
* @param index the index of the parameter for which to set the name
* @param name the name of the parameter
*/
void setGlobalParameterName(int index, const std::string& name);
/**
* Get the default value of a global parameter.
*
* @param index the index of the parameter for which to get the default value
* @return the parameter default value
*/
double getGlobalParameterDefaultValue(int index) const;
/**
* Set the default value of a global parameter.
*
* @param index the index of the parameter for which to set the default value
* @param name the default value of the parameter
*/
void setGlobalParameterDefaultValue(int index, double defaultValue);
/**
* Add a particle group.
*
* @param particles the indices of the particles to include in the group
* @param weights the weight to use for each particle when computing the center position.
* If this is omitted, then particle masses will be used as weights.
* @return the index of the group that was added
*/
int addGroup(const std::vector<int>& particles, const std::vector<double>& weights = std::vector<double>());
/**
* Get the properties of a group.
*
* @param index the index of the group to get
* @param particles the indices of the particles in the group
* @param weights the weight used for each particle when computing the center position.
* If no weights were specified, this vector will be empty indicating that particle
* masses should be used as weights.
*/
void getGroupParameters(int index, std::vector<int>& particles, std::vector<double>& weights) const;
/**
* Set the properties of a group.
*
* @param index the index of the group to set
* @param particles the indices of the particles in the group
* @param weights the weight to use for each particle when computing the center position.
* If this is omitted, then particle masses will be used as weights.
*/
void setGroupParameters(int index, const std::vector<int>& particles, const std::vector<double>& weights = std::vector<double>());
/**
* Add a bond to the force
*
* @param groups the indices of the groups the bond depends on
* @param parameters the list of per-bond parameter values for the new bond
* @return the index of the bond that was added
*/
int addBond(const std::vector<int>& groups, const std::vector<double>& parameters);
/**
* Get the properties of a bond.
*
* @param index the index of the bond to get
* @param groups the indices of the groups in the bond
* @param parameters the list of per-bond parameter values for the bond
*/
void getBondParameters(int index, std::vector<int>& groups, std::vector<double>& parameters) const;
/**
* Set the properties of a bond.
*
* @param index the index of the bond to set
* @param groups the indices of the groups in the bond
* @param parameters the list of per-bond parameter values for the bond
*/
void setBondParameters(int index, const std::vector<int>& groups, const std::vector<double>& parameters);
/**
* Add a tabulated function that may appear in the energy expression.
*
* @param name the name of the function as it appears in expressions
* @param function a TabulatedFunction object defining the function. The TabulatedFunction
* should have been created on the heap with the "new" operator. The
* Force takes over ownership of it, and deletes it when the Force itself is deleted.
* @return the index of the function that was added
*/
int addTabulatedFunction(const std::string& name, TabulatedFunction* function);
/**
* Get a const reference to a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the TabulatedFunction object defining the function
*/
const TabulatedFunction& getTabulatedFunction(int index) const;
/**
* Get a reference to a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the TabulatedFunction object defining the function
*/
TabulatedFunction& getTabulatedFunction(int index);
/**
* Get the name of a tabulated function that may appear in the energy expression.
*
* @param index the index of the function to get
* @return the name of the function as it appears in expressions
*/
const std::string& getTabulatedFunctionName(int index) const;
/**
* Update the per-bond parameters in a Context to match those stored in this Force object. This method provides
* an efficient method to update certain parameters in an existing Context without needing to reinitialize it.
* Simply call setBondParameters() to modify this object's parameters, then call updateParametersInContext()
* to copy them over to the Context.
*
* This method has several limitations. The only information it updates is the values of per-bond parameters.
* All other aspects of the Force (such as the energy function) are unaffected and can only be changed by reinitializing
* the Context. Neither the definitions of groups nor the set of groups involved in a bond can be changed, nor can new
* bonds be added.
*/
void updateParametersInContext(Context& context);
/**
* Returns whether or not this force makes use of periodic boundary
* conditions.
*
* @returns false
*/
bool usesPeriodicBoundaryConditions() const {
return false;
}
protected:
ForceImpl* createImpl() const;
private:
class GroupInfo;
class BondInfo;
class BondParameterInfo;
class GlobalParameterInfo;
class FunctionInfo;
int groupsPerBond;
std::string energyExpression;
std::vector<BondParameterInfo> bondParameters;
std::vector<GlobalParameterInfo> globalParameters;
std::vector<GroupInfo> groups;
std::vector<BondInfo> bonds;
std::vector<FunctionInfo> functions;
};
/**
* This is an internal class used to record information about a group.
* @private
*/
class CustomCentroidBondForce::GroupInfo {
public:
std::vector<int> particles;
std::vector<double> weights;
GroupInfo() {
}
GroupInfo(const std::vector<int>& particles, const std::vector<double>& weights) :
particles(particles), weights(weights) {
}
};
/**
* This is an internal class used to record information about a bond.
* @private
*/
class CustomCentroidBondForce::BondInfo {
public:
std::vector<int> groups;
std::vector<double> parameters;
BondInfo() {
}
BondInfo(const std::vector<int>& groups, const std::vector<double>& parameters) :
groups(groups), parameters(parameters) {
}
};
/**
* This is an internal class used to record information about a per-bond parameter.
* @private
*/
class CustomCentroidBondForce::BondParameterInfo {
public:
std::string name;
BondParameterInfo() {
}
BondParameterInfo(const std::string& name) : name(name) {
}
};
/**
* This is an internal class used to record information about a global parameter.
* @private
*/
class CustomCentroidBondForce::GlobalParameterInfo {
public:
std::string name;
double defaultValue;
GlobalParameterInfo() {
}
GlobalParameterInfo(const std::string& name, double defaultValue) : name(name), defaultValue(defaultValue) {
}
};
/**
* This is an internal class used to record information about a tabulated function.
* @private
*/
class CustomCentroidBondForce::FunctionInfo {
public:
std::string name;
TabulatedFunction* function;
FunctionInfo() {
}
FunctionInfo(const std::string& name, TabulatedFunction* function) : name(name), function(function) {
}
};
} // namespace OpenMM
#endif /*OPENMM_CUSTOMCENTROIDBONDFORCE_H_*/
openmmapi/include/openmm/CustomCompoundBondForce.h
View file @ cef58048
...@@ -231,7 +231,7 @@ public: ...@@ -231,7 +231,7 @@ public:
/** /**
* Set the properties of a bond. * Set the properties of a bond.
* *
* @param index the index of the bond group to set * @param index the index of the bond to set
* @param particles the indices of the particles in the bond * @param particles the indices of the particles in the bond
* @param parameters the list of per-bond parameter values for the bond * @param parameters the list of per-bond parameter values for the bond
*/ */
...@@ -323,7 +323,7 @@ private: ...@@ -323,7 +323,7 @@ private:
}; };
/** /**
* This is an internal class used to record information about a bond or acceptor. * This is an internal class used to record information about a bond.
* @private * @private
*/ */
class CustomCompoundBondForce::BondInfo { class CustomCompoundBondForce::BondInfo {
...@@ -338,7 +338,7 @@ public: ...@@ -338,7 +338,7 @@ public:
}; };
/** /**
* This is an internal class used to record information about a per-bond or per-acceptor parameter. * This is an internal class used to record information about a per-bond parameter.
* @private * @private
*/ */
class CustomCompoundBondForce::BondParameterInfo { class CustomCompoundBondForce::BondParameterInfo {
......
openmmapi/include/openmm/internal/CustomCentroidBondForceImpl.h 0 → 100644
View file @ cef58048
#ifndef OPENMM_CUSTOMCENTROIDBONDFORCEIMPL_H_
#define OPENMM_CUSTOMCENTROIDBONDFORCEIMPL_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) 2008-2015 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 "ForceImpl.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/Kernel.h"
#include "openmm/System.h"
#include "lepton/CustomFunction.h"
#include "lepton/ExpressionTreeNode.h"
#include "lepton/ParsedExpression.h"
#include <utility>
#include <map>
#include <string>
namespace OpenMM {
/**
* This is the internal implementation of CustomCentroidBondForce.
*/
class OPENMM_EXPORT CustomCentroidBondForceImpl : public ForceImpl {
public:
CustomCentroidBondForceImpl(const CustomCentroidBondForce& owner);
~CustomCentroidBondForceImpl();
void initialize(ContextImpl& context);
const CustomCentroidBondForce& getOwner() const {
return owner;
}
void updateContextState(ContextImpl& context) {
// This force field doesn't update the state directly.
}
double calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups);
std::map<std::string, double> getDefaultParameters();
std::vector<std::string> getKernelNames();
std::vector<std::pair<int, int> > getBondedParticles() const;
void updateParametersInContext(ContextImpl& context);
/**
* This is a utility routine that parses the energy expression, identifies the angles and dihedrals
* in it, and replaces them with variables.
*
* @param force the CustomCentroidBondForce to process
* @param functions definitions of custom function that may appear in the expression
* @param distances on exit, this will contain an entry for each distance used in the expression. The key is the name
* of the corresponding variable, and the value is the list of particle indices.
* @param angles on exit, this will contain an entry for each angle used in the expression. The key is the name
* of the corresponding variable, and the value is the list of particle indices.
* @param dihedrals on exit, this will contain an entry for each dihedral used in the expression. The key is the name
* of the corresponding variable, and the value is the list of particle indices.
* @return a Parsed expression for the energy
*/
static Lepton::ParsedExpression prepareExpression(const CustomCentroidBondForce& force, const std::map<std::string, Lepton::CustomFunction*>& functions, std::map<std::string, std::vector<int> >& distances,
std::map<std::string, std::vector<int> >& angles, std::map<std::string, std::vector<int> >& dihedrals);
/**
* Compute the normalized weights to use for each particle in each group.
*
* @param force the CustomCentroidBondForce to process
* @param system the System it is part of
* @param weights on exit, weights[i][j] contains the normalized weight for particle j in group i.
*/
static void computeNormalizedWeights(const CustomCentroidBondForce& force, const System& system, std::vector<std::vector<double> >& weights);
private:
class FunctionPlaceholder;
static Lepton::ExpressionTreeNode replaceFunctions(const Lepton::ExpressionTreeNode& node, std::map<std::string, int> atoms,
std::map<std::string, std::vector<int> >& distances, std::map<std::string, std::vector<int> >& angles,
std::map<std::string, std::vector<int> >& dihedrals);
void addBondsBetweenGroups(int group1, int group2, std::vector<std::pair<int, int> >& bonds) const;
const CustomCentroidBondForce& owner;
Kernel kernel;
};
} // namespace OpenMM
#endif /*OPENMM_CUSTOMCENTROIDBONDFORCEIMPL_H_*/
openmmapi/src/CustomCentroidBondForce.cpp 0 → 100644
View file @ cef58048
/* -------------------------------------------------------------------------- *
* 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) 2015 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/Force.h"
#include "openmm/OpenMMException.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/internal/CustomCentroidBondForceImpl.h"
#include <cmath>
#include <map>
#include <set>
#include <sstream>
#include <utility>
using namespace OpenMM;
using std::map;
using std::pair;
using std::set;
using std::string;
using std::stringstream;
using std::vector;
CustomCentroidBondForce::CustomCentroidBondForce(int numGroups, const string& energy) : groupsPerBond(numGroups), energyExpression(energy) {
}
CustomCentroidBondForce::~CustomCentroidBondForce() {
for (int i = 0; i < (int) functions.size(); i++)
delete functions[i].function;
}
const string& CustomCentroidBondForce::getEnergyFunction() const {
return energyExpression;
}
void CustomCentroidBondForce::setEnergyFunction(const std::string& energy) {
energyExpression = energy;
}
int CustomCentroidBondForce::addPerBondParameter(const string& name) {
bondParameters.push_back(BondParameterInfo(name));
return bondParameters.size()-1;
}
const string& CustomCentroidBondForce::getPerBondParameterName(int index) const {
ASSERT_VALID_INDEX(index, bondParameters);
return bondParameters[index].name;
}
void CustomCentroidBondForce::setPerBondParameterName(int index, const string& name) {
ASSERT_VALID_INDEX(index, bondParameters);
bondParameters[index].name = name;
}
int CustomCentroidBondForce::addGlobalParameter(const string& name, double defaultValue) {
globalParameters.push_back(GlobalParameterInfo(name, defaultValue));
return globalParameters.size()-1;
}
const string& CustomCentroidBondForce::getGlobalParameterName(int index) const {
ASSERT_VALID_INDEX(index, globalParameters);
return globalParameters[index].name;
}
void CustomCentroidBondForce::setGlobalParameterName(int index, const string& name) {
ASSERT_VALID_INDEX(index, globalParameters);
globalParameters[index].name = name;
}
double CustomCentroidBondForce::getGlobalParameterDefaultValue(int index) const {
ASSERT_VALID_INDEX(index, globalParameters);
return globalParameters[index].defaultValue;
}
void CustomCentroidBondForce::setGlobalParameterDefaultValue(int index, double defaultValue) {
ASSERT_VALID_INDEX(index, globalParameters);
globalParameters[index].defaultValue = defaultValue;
}
int CustomCentroidBondForce::addGroup(const vector<int>& particles, const vector<double>& weights) {
if (particles.size() != weights.size() && weights.size() > 0)
throw OpenMMException("CustomCentroidBondForce: wrong number of weights specified for a group.");
groups.push_back(GroupInfo(particles, weights));
return groups.size()-1;
}
void CustomCentroidBondForce::getGroupParameters(int index, vector<int>& particles, std::vector<double>& weights) const {
ASSERT_VALID_INDEX(index, groups);
particles = groups[index].particles;
weights = groups[index].weights;
}
void CustomCentroidBondForce::setGroupParameters(int index, const vector<int>& particles, const vector<double>& weights) {
ASSERT_VALID_INDEX(index, groups);
if (particles.size() != weights.size() && weights.size() > 0)
throw OpenMMException("CustomCentroidBondForce: wrong number of weights specified for a group.");
groups[index].particles = particles;
groups[index].weights = weights;
}
int CustomCentroidBondForce::addBond(const vector<int>& groups, const vector<double>& parameters) {
if (groups.size() != groupsPerBond)
throw OpenMMException("CustomCentroidBondForce: wrong number of groups specified for a bond.");
bonds.push_back(BondInfo(groups, parameters));
return bonds.size()-1;
}
void CustomCentroidBondForce::getBondParameters(int index, vector<int>& groups, std::vector<double>& parameters) const {
ASSERT_VALID_INDEX(index, bonds);
groups = bonds[index].groups;
parameters = bonds[index].parameters;
}
void CustomCentroidBondForce::setBondParameters(int index, const vector<int>& groups, const vector<double>& parameters) {
ASSERT_VALID_INDEX(index, bonds);
if (groups.size() != groupsPerBond)
throw OpenMMException("CustomCentroidBondForce: wrong number of groups specified for a bond.");
bonds[index].groups = groups;
bonds[index].parameters = parameters;
}
int CustomCentroidBondForce::addTabulatedFunction(const std::string& name, TabulatedFunction* function) {
functions.push_back(FunctionInfo(name, function));
return functions.size()-1;
}
const TabulatedFunction& CustomCentroidBondForce::getTabulatedFunction(int index) const {
ASSERT_VALID_INDEX(index, functions);
return *functions[index].function;
}
TabulatedFunction& CustomCentroidBondForce::getTabulatedFunction(int index) {
ASSERT_VALID_INDEX(index, functions);
return *functions[index].function;
}
const string& CustomCentroidBondForce::getTabulatedFunctionName(int index) const {
ASSERT_VALID_INDEX(index, functions);
return functions[index].name;
}
ForceImpl* CustomCentroidBondForce::createImpl() const {
return new CustomCentroidBondForceImpl(*this);
}
void CustomCentroidBondForce::updateParametersInContext(Context& context) {
dynamic_cast<CustomCentroidBondForceImpl&>(getImplInContext(context)).updateParametersInContext(getContextImpl(context));
}
openmmapi/src/CustomCentroidBondForceImpl.cpp 0 → 100644
View file @ cef58048
/* -------------------------------------------------------------------------- *
* 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) 2008-2015 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/OpenMMException.h"
#include "openmm/internal/ContextImpl.h"
#include "openmm/internal/CustomCentroidBondForceImpl.h"
#include "openmm/kernels.h"
#include "lepton/Operation.h"
#include "lepton/Parser.h"
#include <sstream>
#include <utility>
using namespace OpenMM;
using namespace std;
using Lepton::CustomFunction;
using Lepton::ExpressionTreeNode;
using Lepton::Operation;
using Lepton::ParsedExpression;
/**
* This class serves as a placeholder for angles and dihedrals in expressions.
*/
class CustomCentroidBondForceImpl::FunctionPlaceholder : public CustomFunction {
public:
int numArguments;
FunctionPlaceholder(int numArguments) : numArguments(numArguments) {
}
int getNumArguments() const {
return numArguments;
}
double evaluate(const double* arguments) const {
return 0.0;
}
double evaluateDerivative(const double* arguments, const int* derivOrder) const {
return 0.0;
}
CustomFunction* clone() const {
return new FunctionPlaceholder(numArguments);
}
};
CustomCentroidBondForceImpl::CustomCentroidBondForceImpl(const CustomCentroidBondForce& owner) : owner(owner) {
}
CustomCentroidBondForceImpl::~CustomCentroidBondForceImpl() {
}
void CustomCentroidBondForceImpl::initialize(ContextImpl& context) {
kernel = context.getPlatform().createKernel(CalcCustomCentroidBondForceKernel::Name(), context);
// Check for errors in the specification of parameters and exclusions.
const System& system = context.getSystem();
vector<int> particles;
vector<double> weights;
for (int i = 0; i < owner.getNumGroups(); i++) {
owner.getGroupParameters(i, particles, weights);
for (int j = 0; j < (int) particles.size(); j++)
if (particles[j] < 0 || particles[j] >= system.getNumParticles()) {
stringstream msg;
msg << "CustomCentroidBondForce: Illegal particle index for a group: ";
msg << particles[j];
throw OpenMMException(msg.str());
}
if (weights.size() != particles.size() && weights.size() > 0) {
stringstream msg;
msg << "CustomCentroidBondForce: Wrong number of weights for group ";
msg << i;
throw OpenMMException(msg.str());
}
}
vector<int> groups;
vector<double> parameters;
int numBondParameters = owner.getNumPerBondParameters();
for (int i = 0; i < owner.getNumBonds(); i++) {
owner.getBondParameters(i, groups, parameters);
for (int j = 0; j < (int) groups.size(); j++)
if (groups[j] < 0 || groups[j] >= owner.getNumGroups()) {
stringstream msg;
msg << "CustomCentroidBondForce: Illegal group index for a bond: ";
msg << groups[j];
throw OpenMMException(msg.str());
}
if (parameters.size() != numBondParameters) {
stringstream msg;
msg << "CustomCentroidBondForce: Wrong number of parameters for bond ";
msg << i;
throw OpenMMException(msg.str());
}
}
kernel.getAs<CalcCustomCentroidBondForceKernel>().initialize(context.getSystem(), owner);
}
double CustomCentroidBondForceImpl::calcForcesAndEnergy(ContextImpl& context, bool includeForces, bool includeEnergy, int groups) {
if ((groups&(1<<owner.getForceGroup())) != 0)
return kernel.getAs<CalcCustomCentroidBondForceKernel>().execute(context, includeForces, includeEnergy);
return 0.0;
}
vector<string> CustomCentroidBondForceImpl::getKernelNames() {
vector<string> names;
names.push_back(CalcCustomCentroidBondForceKernel::Name());
return names;
}
map<string, double> CustomCentroidBondForceImpl::getDefaultParameters() {
map<string, double> parameters;
for (int i = 0; i < owner.getNumGlobalParameters(); i++)
parameters[owner.getGlobalParameterName(i)] = owner.getGlobalParameterDefaultValue(i);
return parameters;
}
ParsedExpression CustomCentroidBondForceImpl::prepareExpression(const CustomCentroidBondForce& force, const map<string, CustomFunction*>& customFunctions, map<string, vector<int> >& distances,
map<string, vector<int> >& angles, map<string, vector<int> >& dihedrals) {
CustomCentroidBondForceImpl::FunctionPlaceholder custom(1);
CustomCentroidBondForceImpl::FunctionPlaceholder distance(2);
CustomCentroidBondForceImpl::FunctionPlaceholder angle(3);
CustomCentroidBondForceImpl::FunctionPlaceholder dihedral(4);
map<string, CustomFunction*> functions = customFunctions;
functions["distance"] = &distance;
functions["angle"] = &angle;
functions["dihedral"] = &dihedral;
ParsedExpression expression = Lepton::Parser::parse(force.getEnergyFunction(), functions);
map<string, int> groups;
for (int i = 0; i < force.getNumGroupsPerBond(); i++) {
stringstream name;
name << 'g' << (i+1);
groups[name.str()] = i;
}
return ParsedExpression(replaceFunctions(expression.getRootNode(), groups, distances, angles, dihedrals)).optimize();
}
ExpressionTreeNode CustomCentroidBondForceImpl::replaceFunctions(const ExpressionTreeNode& node, map<string, int> groups,
map<string, vector<int> >& distances, map<string, vector<int> >& angles, map<string, vector<int> >& dihedrals) {
const Operation& op = node.getOperation();
if (op.getId() != Operation::CUSTOM || (op.getName() != "distance" && op.getName() != "angle" && op.getName() != "dihedral"))
{
// This is not an angle or dihedral, so process its children.
vector<ExpressionTreeNode> children;
for (int i = 0; i < (int) node.getChildren().size(); i++)
children.push_back(replaceFunctions(node.getChildren()[i], groups, distances, angles, dihedrals));
return ExpressionTreeNode(op.clone(), children);
}
const Operation::Custom& custom = static_cast<const Operation::Custom&>(op);
// Identify the groups this term is based on.
int numArgs = custom.getNumArguments();
vector<int> indices(numArgs);
for (int i = 0; i < numArgs; i++) {
map<string, int>::const_iterator iter = groups.find(node.getChildren()[i].getOperation().getName());
if (iter == groups.end())
throw OpenMMException("CustomCentroidBondForce: Unknown group '"+node.getChildren()[i].getOperation().getName()+"'");
indices[i] = iter->second;
}
// Select a name for the variable and add it to the appropriate map.
stringstream variable;
if (numArgs == 2)
variable << "distance";
else if (numArgs == 3)
variable << "angle";
else
variable << "dihedral";
for (int i = 0; i < numArgs; i++)
variable << indices[i];
string name = variable.str();
if (numArgs == 2)
distances[name] = indices;
else if (numArgs == 3)
angles[name] = indices;
else
dihedrals[name] = indices;
// Return a new node that represents it as a simple variable.
return ExpressionTreeNode(new Operation::Variable(name));
}
vector<pair<int, int> > CustomCentroidBondForceImpl::getBondedParticles() const {
vector<pair<int, int> > bonds;
for (int i = 0; i < owner.getNumBonds(); i++) {
vector<int> groups;
vector<double> parameters;
owner.getBondParameters(i, groups, parameters);
for (int j = 1; j < groups.size(); j++)
for (int k = 0; k < j; k++)
addBondsBetweenGroups(j, k, bonds);
}
return bonds;
}
void CustomCentroidBondForceImpl::addBondsBetweenGroups(int group1, int group2, vector<pair<int, int> >& bonds) const {
vector<int> atoms1;
vector<int> atoms2;
vector<double> weights;
owner.getGroupParameters(group1, atoms1, weights);
owner.getGroupParameters(group2, atoms2, weights);
for (int i = 0; i < atoms1.size(); i++)
for (int j = 0; j < atoms2.size(); j++)
bonds.push_back(make_pair(atoms1[i], atoms2[j]));
}
void CustomCentroidBondForceImpl::updateParametersInContext(ContextImpl& context) {
kernel.getAs<CalcCustomCentroidBondForceKernel>().copyParametersToContext(context, owner);
}
void CustomCentroidBondForceImpl::computeNormalizedWeights(const CustomCentroidBondForce& force, const System& system, vector<vector<double> >& weights) {
int numGroups = force.getNumGroups();
weights.resize(numGroups);
for (int i = 0; i < numGroups; i++) {
vector<int> particles;
vector<double> groupWeights;
force.getGroupParameters(i, particles, groupWeights);
int numParticles = particles.size();
// If weights were not specified, use particle masses.
if (groupWeights.size() == 0) {
groupWeights.resize(numParticles);
for (int j = 0; j < numParticles; j++)
groupWeights[j] = system.getParticleMass(particles[j]);
}
// Normalize the weights.
double total = 0;
for (int j = 0; j < numParticles; j++)
total += groupWeights[j];
if (total == 0.0) {
stringstream msg;
msg << "CustomCentroidBondForce: Weights for group ";
msg << i;
msg << " add to 0";
throw OpenMMException(msg.str());
}
weights[i].resize(numParticles);
for (int j = 0; j < numParticles; j++)
weights[i][j] = groupWeights[j]/total;
}
}
platforms/cuda/include/CudaKernels.h
View file @ cef58048
...@@ -922,6 +922,58 @@ private: ...@@ -922,6 +922,58 @@ private:
CUfunction donorKernel, acceptorKernel; CUfunction donorKernel, acceptorKernel;
}; };
/**
* This kernel is invoked by CustomCentroidBondForce to calculate the forces acting on the system.
*/
class CudaCalcCustomCentroidBondForceKernel : public CalcCustomCentroidBondForceKernel {
public:
CudaCalcCustomCentroidBondForceKernel(std::string name, const Platform& platform, CudaContext& cu, const System& system) : CalcCustomCentroidBondForceKernel(name, platform),
cu(cu), params(NULL), globals(NULL), groupParticles(NULL), groupWeights(NULL), groupOffsets(NULL), groupForces(NULL), bondGroups(NULL), centerPositions(NULL), system(system) {
}
~CudaCalcCustomCentroidBondForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the CustomCentroidBondForce this kernel will be used for
*/
void initialize(const System& system, const CustomCentroidBondForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomCentroidBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomCentroidBondForce& force);
private:
int numGroups, numBonds;
CudaContext& cu;
CudaParameterSet* params;
CudaArray* globals;
CudaArray* groupParticles;
CudaArray* groupWeights;
CudaArray* groupOffsets;
CudaArray* groupForces;
CudaArray* bondGroups;
CudaArray* centerPositions;
std::vector<std::string> globalParamNames;
std::vector<float> globalParamValues;
std::vector<CudaArray*> tabulatedFunctions;
std::vector<void*> groupForcesArgs;
CUfunction computeCentersKernel, groupForcesKernel, applyForcesKernel;
const System& system;
};
/** /**
* This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system. * This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system.
*/ */
......
platforms/cuda/src/CudaKernelFactory.cpp
View file @ cef58048
...@@ -104,6 +104,8 @@ KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform ...@@ -104,6 +104,8 @@ KernelImpl* CudaKernelFactory::createKernelImpl(std::string name, const Platform
return new CudaCalcCustomExternalForceKernel(name, platform, cu, context.getSystem()); return new CudaCalcCustomExternalForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomHbondForceKernel::Name()) if (name == CalcCustomHbondForceKernel::Name())
return new CudaCalcCustomHbondForceKernel(name, platform, cu, context.getSystem()); return new CudaCalcCustomHbondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomCentroidBondForceKernel::Name())
return new CudaCalcCustomCentroidBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomCompoundBondForceKernel::Name()) if (name == CalcCustomCompoundBondForceKernel::Name())
return new CudaCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem()); return new CudaCalcCustomCompoundBondForceKernel(name, platform, cu, context.getSystem());
if (name == CalcCustomManyParticleForceKernel::Name()) if (name == CalcCustomManyParticleForceKernel::Name())
......
platforms/cuda/src/CudaKernels.cpp
View file @ cef58048
This diff is collapsed.
platforms/cuda/src/CudaPlatform.cpp
View file @ cef58048
...@@ -80,6 +80,7 @@ CudaPlatform::CudaPlatform() { ...@@ -80,6 +80,7 @@ CudaPlatform::CudaPlatform() {
registerKernelFactory(CalcCustomGBForceKernel::Name(), factory); registerKernelFactory(CalcCustomGBForceKernel::Name(), factory);
registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory); registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory);
registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory); registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCentroidBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory); registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory); registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory);
registerKernelFactory(IntegrateVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
......
platforms/cuda/src/kernels/customCentroidBond.cu 0 → 100644
View file @ cef58048
/**
* Compute the center of each group.
*/
extern "C" __global__ void computeGroupCenters(const real4* __restrict__ posq, const int* __restrict__ groupParticles,
const real* __restrict__ groupWeights, const int* __restrict__ groupOffsets, real4* __restrict__ centerPositions) {
__shared__ volatile real3 temp[64];
for (int group = blockIdx.x; group < NUM_GROUPS; group += gridDim.x) {
// The threads in this block work together to compute the center one group.
int firstIndex = groupOffsets[group];
int lastIndex = groupOffsets[group+1];
real3 center = make_real3(0, 0, 0);
for (int index = threadIdx.x; index < lastIndex-firstIndex; index += blockDim.x) {
int atom = groupParticles[firstIndex+index];
real weight = groupWeights[firstIndex+index];
real4 pos = posq[atom];
center.x += weight*pos.x;
center.y += weight*pos.y;
center.z += weight*pos.z;
}
// Sum the values.
int thread = threadIdx.x;
temp[thread].x = center.x;
temp[thread].y = center.y;
temp[thread].z = center.z;
__syncthreads();
if (thread < 32) {
temp[thread].x += temp[thread+32].x;
temp[thread].y += temp[thread+32].y;
temp[thread].z += temp[thread+32].z;
if (thread < 16) {
temp[thread].x += temp[thread+16].x;
temp[thread].y += temp[thread+16].y;
temp[thread].z += temp[thread+16].z;
}
if (thread < 8) {
temp[thread].x += temp[thread+8].x;
temp[thread].y += temp[thread+8].y;
temp[thread].z += temp[thread+8].z;
}
if (thread < 4) {
temp[thread].x += temp[thread+4].x;
temp[thread].y += temp[thread+4].y;
temp[thread].z += temp[thread+4].z;
}
if (thread < 2) {
temp[thread].x += temp[thread+2].x;
temp[thread].y += temp[thread+2].y;
temp[thread].z += temp[thread+2].z;
}
}
if (thread == 0)
centerPositions[group] = make_real4(temp[0].x+temp[1].x, temp[0].y+temp[1].y, temp[0].z+temp[1].z, 0);
}
}
/**
* Convert a real4 to a real3 by removing its last element.
*/
inline __device__ real3 trim(real4 v) {
return make_real3(v.x, v.y, v.z);
}
/**
* Compute the difference between two vectors, setting the fourth component to the squared magnitude.
*/
inline __device__ real4 delta(real4 vec1, real4 vec2) {
real4 result = make_real4(vec1.x-vec2.x, vec1.y-vec2.y, vec1.z-vec2.z, 0);
result.w = result.x*result.x + result.y*result.y + result.z*result.z;
return result;
}
/**
* Compute the angle between two vectors. The w component of each vector should contain the squared magnitude.
*/
__device__ real computeAngle(real4 vec1, real4 vec2) {
real dotProduct = vec1.x*vec2.x + vec1.y*vec2.y + vec1.z*vec2.z;
real cosine = dotProduct*RSQRT(vec1.w*vec2.w);
real angle;
if (cosine > 0.99f || cosine < -0.99f) {
// We're close to the singularity in acos(), so take the cross product and use asin() instead.
real3 crossProduct = cross(vec1, vec2);
real scale = vec1.w*vec2.w;
angle = ASIN(SQRT(dot(crossProduct, crossProduct)/scale));
if (cosine < 0.0f)
angle = M_PI-angle;
}
else
angle = ACOS(cosine);
return angle;
}
/**
* Compute the cross product of two vectors, setting the fourth component to the squared magnitude.
*/
inline __device__ real4 computeCross(real4 vec1, real4 vec2) {
real3 cp = cross(vec1, vec2);
return make_real4(cp.x, cp.y, cp.z, cp.x*cp.x+cp.y*cp.y+cp.z*cp.z);
}
/**
* Compute the forces on groups based on the bonds.
*/
extern "C" __global__ void computeGroupForces(unsigned long long* __restrict__ groupForce, real* __restrict__ energyBuffer, const real4* __restrict__ centerPositions,
const int* __restrict__ bondGroups
EXTRA_ARGS) {
real energy = 0;
for (int index = blockIdx.x*blockDim.x+threadIdx.x; index < NUM_BONDS; index += blockDim.x*gridDim.x) {
COMPUTE_FORCE
}
energyBuffer[blockIdx.x*blockDim.x+threadIdx.x] += energy;
}
/**
* Apply the forces from the group centers to the individual atoms.
*/
extern "C" __global__ void applyForcesToAtoms(const int* __restrict__ groupParticles, const real* __restrict__ groupWeights, const int* __restrict__ groupOffsets,
const long long* __restrict__ groupForce, unsigned long long* __restrict__ atomForce) {
for (int group = blockIdx.x; group < NUM_GROUPS; group += gridDim.x) {
long long fx = groupForce[group];
long long fy = groupForce[group+NUM_GROUPS];
long long fz = groupForce[group+NUM_GROUPS*2];
int firstIndex = groupOffsets[group];
int lastIndex = groupOffsets[group+1];
for (int index = threadIdx.x; index < lastIndex-firstIndex; index += blockDim.x) {
int atom = groupParticles[firstIndex+index];
real weight = groupWeights[firstIndex+index];
atomicAdd(&atomForce[atom], static_cast<unsigned long long>((long long) (fx*weight)));
atomicAdd(&atomForce[atom+PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (fy*weight)));
atomicAdd(&atomForce[atom+2*PADDED_NUM_ATOMS], static_cast<unsigned long long>((long long) (fz*weight)));
}
}
}
platforms/cuda/tests/TestCudaCustomCentroidBondForce.cpp 0 → 100644
View file @ cef58048
/* -------------------------------------------------------------------------- *
* 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) 2015 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. *
* -------------------------------------------------------------------------- */
/**
* This tests the reference implementation of CustomCompoundBondForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "CudaPlatform.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/CustomCompoundBondForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
CudaPlatform platform;
const double TOL = 1e-5;
void testHarmonicBond() {
System system;
system.addParticle(1.0);
system.addParticle(2.0);
system.addParticle(3.0);
system.addParticle(4.0);
system.addParticle(5.0);
CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "k*distance(g1,g2)^2");
force->addPerBondParameter("k");
vector<int> particles1;
particles1.push_back(0);
particles1.push_back(1);
vector<int> particles2;
particles2.push_back(2);
particles2.push_back(3);
particles2.push_back(4);
force->addGroup(particles1);
force->addGroup(particles2);
vector<int> groups;
groups.push_back(0);
groups.push_back(1);
vector<double> parameters;
parameters.push_back(1.0);
force->addBond(groups, parameters);
system.addForce(force);
ASSERT(!system.usesPeriodicBoundaryConditions());
// The center of mass of group 0 is (1.5, 0, 0).
vector<Vec3> positions(5);
positions[0] = Vec3(2.5, 0, 0);
positions[1] = Vec3(1, 0, 0);
// The center of mass of group 1 is (-1, 0, 0).
positions[2] = Vec3(-6, 0, 0);
positions[3] = Vec3(-1, 0, 0);
positions[4] = Vec3(2, 0, 0);
// Check the forces and energy.
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(2.5*2.5, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(-2*2.5*(1.0/3.0), 0, 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(-2*2.5*(2.0/3.0), 0, 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(3.0/12.0), 0, 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(4.0/12.0), 0, 0), state.getForces()[3], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(5.0/12.0), 0, 0), state.getForces()[4], TOL);
// Update the per-bond parameter and see if the results change.
parameters[0] = 2.0;
force->setBondParameters(0, groups, parameters);
force->updateParametersInContext(context);
state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(2*2.5*2.5, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(-4*2.5*(1.0/3.0), 0, 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(-4*2.5*(2.0/3.0), 0, 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(3.0/12.0), 0, 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(4.0/12.0), 0, 0), state.getForces()[3], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(5.0/12.0), 0, 0), state.getForces()[4], TOL);
// All the particles should be treated as a single molecule.
vector<std::vector<int> > molecules = context.getMolecules();
ASSERT_EQUAL(1, molecules.size());
ASSERT_EQUAL(5, molecules[0].size());
}
void testComplexFunction() {
int numParticles = 5;
System system;
for (int i = 0; i < numParticles; i++)
system.addParticle(2.0);
vector<double> table(20);
for (int i = 0; i < 20; i++)
table[i] = sin(0.11*i);
// When every group contains only one particle, a CustomCentroidBondForce is identical to a
// CustomCompoundBondForce. Use that to test a complicated energy function with lots of terms.
CustomCompoundBondForce* compound = new CustomCompoundBondForce(4, "x1+y2+z4+fn(distance(p1,p2))*angle(p3,p2,p4)+scale*dihedral(p2,p1,p4,p3)");
CustomCentroidBondForce* centroid = new CustomCentroidBondForce(4, "x1+y2+z4+fn(distance(g1,g2))*angle(g3,g2,g4)+scale*dihedral(g2,g1,g4,g3)");
compound->addGlobalParameter("scale", 0.5);
centroid->addGlobalParameter("scale", 0.5);
compound->addTabulatedFunction("fn", new Continuous1DFunction(table, -1, 10));
centroid->addTabulatedFunction("fn", new Continuous1DFunction(table, -1, 10));
// Add two bonds to the CustomCompoundBondForce.
vector<int> particles(4);
vector<double> parameters;
particles[0] = 0;
particles[1] = 1;
particles[2] = 2;
particles[3] = 3;
compound->addBond(particles, parameters);
particles[0] = 2;
particles[1] = 4;
particles[2] = 3;
particles[3] = 1;
compound->addBond(particles, parameters);
// Add identical bonds to the CustomCentroidBondForce. As a stronger test, make sure that
// group number is different from particle number.
vector<int> groupMembers(1);
groupMembers[0] = 3;
centroid->addGroup(groupMembers);
groupMembers[0] = 0;
centroid->addGroup(groupMembers);
groupMembers[0] = 1;
centroid->addGroup(groupMembers);
groupMembers[0] = 2;
centroid->addGroup(groupMembers);
groupMembers[0] = 4;
centroid->addGroup(groupMembers);
vector<int> groups(4);
groups[0] = 1;
groups[1] = 2;
groups[2] = 3;
groups[3] = 0;
centroid->addBond(groups, parameters);
groups[0] = 3;
groups[1] = 4;
groups[2] = 0;
groups[3] = 2;
centroid->addBond(groups, parameters);
// Add both forces as different force groups, and create a context.
centroid->setForceGroup(1);
system.addForce(compound);
system.addForce(centroid);
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
// Evaluate the force and energy for various positions and see if they match.
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(numParticles);
for (int i = 0; i < 10; i++) {
for (int j = 0; j < numParticles; j++)
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
context.setPositions(positions);
State state1 = context.getState(State::Forces | State::Energy, false, 1<<0);
State state2 = context.getState(State::Forces | State::Energy, false, 1<<1);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), TOL);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], TOL);
}
}
void testCustomWeights() {
System system;
system.addParticle(1.0);
system.addParticle(2.0);
system.addParticle(3.0);
system.addParticle(4.0);
CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "distance(g1,g2)^2");
vector<int> particles(2);
vector<double> weights(2);
particles[0] = 0;
particles[1] = 1;
weights[0] = 0.5;
weights[1] = 1.5;
force->addGroup(particles, weights);
particles[0] = 2;
particles[1] = 3;
weights[0] = 2.0;
weights[1] = 1.0;
force->addGroup(particles, weights);
vector<int> groups;
groups.push_back(0);
groups.push_back(1);
vector<double> parameters;
force->addBond(groups, parameters);
system.addForce(force);
// The center of mass of group 0 is (0, 1, 0).
vector<Vec3> positions(4);
positions[0] = Vec3(0, 4, 0);
positions[1] = Vec3(0, 0, 0);
// The center of mass of group 1 is (0, 10, 0).
positions[2] = Vec3(0, 9, 0);
positions[3] = Vec3(0, 12, 0);
// Check the forces and energy.
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(9*9, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(0, 2*9*(0.5/2.0), 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0, 2*9*(1.5/2.0), 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(0, -2*9*(2.0/3.0), 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(0, -2*9*(1.0/3.0), 0), state.getForces()[3], TOL);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("CudaPrecision", string(argv[1]));
testHarmonicBond();
testComplexFunction();
testCustomWeights();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
platforms/opencl/include/OpenCLKernels.h
View file @ cef58048
...@@ -904,6 +904,57 @@ private: ...@@ -904,6 +904,57 @@ private:
cl::Kernel donorKernel, acceptorKernel; cl::Kernel donorKernel, acceptorKernel;
}; };
/**
* This kernel is invoked by CustomCentroidBondForce to calculate the forces acting on the system.
*/
class OpenCLCalcCustomCentroidBondForceKernel : public CalcCustomCentroidBondForceKernel {
public:
OpenCLCalcCustomCentroidBondForceKernel(std::string name, const Platform& platform, OpenCLContext& cl, const System& system) : CalcCustomCentroidBondForceKernel(name, platform),
cl(cl), params(NULL), globals(NULL), groupParticles(NULL), groupWeights(NULL), groupOffsets(NULL), groupForces(NULL), bondGroups(NULL), centerPositions(NULL), system(system) {
}
~OpenCLCalcCustomCentroidBondForceKernel();
/**
* Initialize the kernel.
*
* @param system the System this kernel will be applied to
* @param force the CustomCentroidBondForce this kernel will be used for
*/
void initialize(const System& system, const CustomCentroidBondForce& force);
/**
* Execute the kernel to calculate the forces and/or energy.
*
* @param context the context in which to execute this kernel
* @param includeForces true if forces should be calculated
* @param includeEnergy true if the energy should be calculated
* @return the potential energy due to the force
*/
double execute(ContextImpl& context, bool includeForces, bool includeEnergy);
/**
* Copy changed parameters over to a context.
*
* @param context the context to copy parameters to
* @param force the CustomCentroidBondForce to copy the parameters from
*/
void copyParametersToContext(ContextImpl& context, const CustomCentroidBondForce& force);
private:
int numGroups, numBonds;
OpenCLContext& cl;
OpenCLParameterSet* params;
OpenCLArray* globals;
OpenCLArray* groupParticles;
OpenCLArray* groupWeights;
OpenCLArray* groupOffsets;
OpenCLArray* groupForces;
OpenCLArray* bondGroups;
OpenCLArray* centerPositions;
std::vector<std::string> globalParamNames;
std::vector<cl_float> globalParamValues;
std::vector<OpenCLArray*> tabulatedFunctions;
cl::Kernel computeCentersKernel, groupForcesKernel, applyForcesKernel;
const System& system;
};
/** /**
* This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system. * This kernel is invoked by CustomCompoundBondForce to calculate the forces acting on the system.
*/ */
......
platforms/opencl/src/OpenCLKernelFactory.cpp
View file @ cef58048
...@@ -102,6 +102,8 @@ KernelImpl* OpenCLKernelFactory::createKernelImpl(std::string name, const Platfo ...@@ -102,6 +102,8 @@ KernelImpl* OpenCLKernelFactory::createKernelImpl(std::string name, const Platfo
return new OpenCLCalcCustomExternalForceKernel(name, platform, cl, context.getSystem()); return new OpenCLCalcCustomExternalForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomHbondForceKernel::Name()) if (name == CalcCustomHbondForceKernel::Name())
return new OpenCLCalcCustomHbondForceKernel(name, platform, cl, context.getSystem()); return new OpenCLCalcCustomHbondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomCentroidBondForceKernel::Name())
return new OpenCLCalcCustomCentroidBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomCompoundBondForceKernel::Name()) if (name == CalcCustomCompoundBondForceKernel::Name())
return new OpenCLCalcCustomCompoundBondForceKernel(name, platform, cl, context.getSystem()); return new OpenCLCalcCustomCompoundBondForceKernel(name, platform, cl, context.getSystem());
if (name == CalcCustomManyParticleForceKernel::Name()) if (name == CalcCustomManyParticleForceKernel::Name())
......
platforms/opencl/src/OpenCLKernels.cpp
View file @ cef58048
This diff is collapsed.
platforms/opencl/src/OpenCLPlatform.cpp
View file @ cef58048
...@@ -74,6 +74,7 @@ OpenCLPlatform::OpenCLPlatform() { ...@@ -74,6 +74,7 @@ OpenCLPlatform::OpenCLPlatform() {
registerKernelFactory(CalcCustomGBForceKernel::Name(), factory); registerKernelFactory(CalcCustomGBForceKernel::Name(), factory);
registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory); registerKernelFactory(CalcCustomExternalForceKernel::Name(), factory);
registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory); registerKernelFactory(CalcCustomHbondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCentroidBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory); registerKernelFactory(CalcCustomCompoundBondForceKernel::Name(), factory);
registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory); registerKernelFactory(CalcCustomManyParticleForceKernel::Name(), factory);
registerKernelFactory(IntegrateVerletStepKernel::Name(), factory); registerKernelFactory(IntegrateVerletStepKernel::Name(), factory);
......
platforms/opencl/src/kernels/customCentroidBond.cl 0 → 100644
View file @ cef58048
#pragma OPENCL EXTENSION cl_khr_int64_base_atomics : enable
/**
* Compute the center of each group.
*/
__kernel void computeGroupCenters(__global const real4* restrict posq, __global const int* restrict groupParticles,
__global const real* restrict groupWeights, __global const int* restrict groupOffsets, __global real4* restrict centerPositions) {
__local volatile real3 temp[64];
for (int group = get_group_id(0); group < NUM_GROUPS; group += get_num_groups(0)) {
// The threads in this block work together to compute the center one group.
int firstIndex = groupOffsets[group];
int lastIndex = groupOffsets[group+1];
real3 center = (real3) 0;
for (int index = get_local_id(0); index < lastIndex-firstIndex; index += get_local_size(0)) {
int atom = groupParticles[firstIndex+index];
real weight = groupWeights[firstIndex+index];
real4 pos = posq[atom];
center.x += weight*pos.x;
center.y += weight*pos.y;
center.z += weight*pos.z;
}
// Sum the values.
int thread = get_local_id(0);
temp[thread].x = center.x;
temp[thread].y = center.y;
temp[thread].z = center.z;
__syncthreads();
if (thread < 32) {
temp[thread].x += temp[thread+32].x;
temp[thread].y += temp[thread+32].y;
temp[thread].z += temp[thread+32].z;
if (thread < 16) {
temp[thread].x += temp[thread+16].x;
temp[thread].y += temp[thread+16].y;
temp[thread].z += temp[thread+16].z;
}
if (thread < 8) {
temp[thread].x += temp[thread+8].x;
temp[thread].y += temp[thread+8].y;
temp[thread].z += temp[thread+8].z;
}
if (thread < 4) {
temp[thread].x += temp[thread+4].x;
temp[thread].y += temp[thread+4].y;
temp[thread].z += temp[thread+4].z;
}
if (thread < 2) {
temp[thread].x += temp[thread+2].x;
temp[thread].y += temp[thread+2].y;
temp[thread].z += temp[thread+2].z;
}
}
if (thread == 0)
centerPositions[group] = (real4) (temp[0].x+temp[1].x, temp[0].y+temp[1].y, temp[0].z+temp[1].z, 0);
}
}
/**
* Compute the difference between two vectors, setting the fourth component to the squared magnitude.
*/
real4 delta(real4 vec1, real4 vec2) {
real4 result = (real4) (vec1.x-vec2.x, vec1.y-vec2.y, vec1.z-vec2.z, 0);
result.w = result.x*result.x + result.y*result.y + result.z*result.z;
return result;
}
/**
* Compute the angle between two vectors. The w component of each vector should contain the squared magnitude.
*/
real computeAngle(real4 vec1, real4 vec2) {
real dotProduct = vec1.x*vec2.x + vec1.y*vec2.y + vec1.z*vec2.z;
real cosine = dotProduct*RSQRT(vec1.w*vec2.w);
real angle;
if (cosine > 0.99f || cosine < -0.99f) {
// We're close to the singularity in acos(), so take the cross product and use asin() instead.
real4 crossProduct = cross(vec1, vec2);
real scale = vec1.w*vec2.w;
angle = asin(SQRT(dot(crossProduct, crossProduct)/scale));
if (cosine < 0)
angle = M_PI-angle;
}
else
angle = acos(cosine);
return angle;
}
/**
* Compute the cross product of two vectors, setting the fourth component to the squared magnitude.
*/
real4 computeCross(real4 vec1, real4 vec2) {
real4 result = cross(vec1, vec2);
result.w = result.x*result.x + result.y*result.y + result.z*result.z;
return result;
}
/**
* Compute the forces on groups based on the bonds.
*/
__kernel void computeGroupForces(__global long* restrict groupForce, __global real* restrict energyBuffer, __global const real4* restrict centerPositions,
__global const int* restrict bondGroups
EXTRA_ARGS) {
real energy = 0;
for (int index = get_global_id(0); index < NUM_BONDS; index += get_global_size(0)) {
COMPUTE_FORCE
}
energyBuffer[get_global_id(0)] += energy;
}
/**
* Apply the forces from the group centers to the individual atoms.
*/
__kernel void applyForcesToAtoms(__global const int* restrict groupParticles, __global const real* restrict groupWeights, __global const int* restrict groupOffsets,
__global const long* restrict groupForce, __global long* restrict atomForce) {
for (int group = get_group_id(0); group < NUM_GROUPS; group += get_num_groups(0)) {
long fx = groupForce[group];
long fy = groupForce[group+NUM_GROUPS];
long fz = groupForce[group+NUM_GROUPS*2];
int firstIndex = groupOffsets[group];
int lastIndex = groupOffsets[group+1];
for (int index = get_local_id(0); index < lastIndex-firstIndex; index += get_local_size(0)) {
int atom = groupParticles[firstIndex+index];
real weight = groupWeights[firstIndex+index];
atom_add(&atomForce[atom], (long) (fx*weight));
atom_add(&atomForce[atom+PADDED_NUM_ATOMS], (long) (fy*weight));
atom_add(&atomForce[atom+2*PADDED_NUM_ATOMS], (long) (fz*weight));
}
}
}
platforms/opencl/tests/TestOpenCLCustomCentroidBondForce.cpp 0 → 100644
View file @ cef58048
/* -------------------------------------------------------------------------- *
* 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) 2015 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. *
* -------------------------------------------------------------------------- */
/**
* This tests the reference implementation of CustomCompoundBondForce.
*/
#include "openmm/internal/AssertionUtilities.h"
#include "openmm/Context.h"
#include "OpenCLPlatform.h"
#include "openmm/CustomCentroidBondForce.h"
#include "openmm/CustomCompoundBondForce.h"
#include "openmm/System.h"
#include "openmm/VerletIntegrator.h"
#include "sfmt/SFMT.h"
#include <iostream>
#include <vector>
using namespace OpenMM;
using namespace std;
OpenCLPlatform platform;
const double TOL = 1e-5;
void testHarmonicBond() {
System system;
system.addParticle(1.0);
system.addParticle(2.0);
system.addParticle(3.0);
system.addParticle(4.0);
system.addParticle(5.0);
CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "k*distance(g1,g2)^2");
force->addPerBondParameter("k");
vector<int> particles1;
particles1.push_back(0);
particles1.push_back(1);
vector<int> particles2;
particles2.push_back(2);
particles2.push_back(3);
particles2.push_back(4);
force->addGroup(particles1);
force->addGroup(particles2);
vector<int> groups;
groups.push_back(0);
groups.push_back(1);
vector<double> parameters;
parameters.push_back(1.0);
force->addBond(groups, parameters);
system.addForce(force);
ASSERT(!system.usesPeriodicBoundaryConditions());
// The center of mass of group 0 is (1.5, 0, 0).
vector<Vec3> positions(5);
positions[0] = Vec3(2.5, 0, 0);
positions[1] = Vec3(1, 0, 0);
// The center of mass of group 1 is (-1, 0, 0).
positions[2] = Vec3(-6, 0, 0);
positions[3] = Vec3(-1, 0, 0);
positions[4] = Vec3(2, 0, 0);
// Check the forces and energy.
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(2.5*2.5, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(-2*2.5*(1.0/3.0), 0, 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(-2*2.5*(2.0/3.0), 0, 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(3.0/12.0), 0, 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(4.0/12.0), 0, 0), state.getForces()[3], TOL);
ASSERT_EQUAL_VEC(Vec3(2*2.5*(5.0/12.0), 0, 0), state.getForces()[4], TOL);
// Update the per-bond parameter and see if the results change.
parameters[0] = 2.0;
force->setBondParameters(0, groups, parameters);
force->updateParametersInContext(context);
state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(2*2.5*2.5, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(-4*2.5*(1.0/3.0), 0, 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(-4*2.5*(2.0/3.0), 0, 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(3.0/12.0), 0, 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(4.0/12.0), 0, 0), state.getForces()[3], TOL);
ASSERT_EQUAL_VEC(Vec3(4*2.5*(5.0/12.0), 0, 0), state.getForces()[4], TOL);
// All the particles should be treated as a single molecule.
vector<std::vector<int> > molecules = context.getMolecules();
ASSERT_EQUAL(1, molecules.size());
ASSERT_EQUAL(5, molecules[0].size());
}
void testComplexFunction() {
int numParticles = 5;
System system;
for (int i = 0; i < numParticles; i++)
system.addParticle(2.0);
vector<double> table(20);
for (int i = 0; i < 20; i++)
table[i] = sin(0.11*i);
// When every group contains only one particle, a CustomCentroidBondForce is identical to a
// CustomCompoundBondForce. Use that to test a complicated energy function with lots of terms.
CustomCompoundBondForce* compound = new CustomCompoundBondForce(4, "x1+y2+z4+fn(distance(p1,p2))*angle(p3,p2,p4)+scale*dihedral(p2,p1,p4,p3)");
CustomCentroidBondForce* centroid = new CustomCentroidBondForce(4, "x1+y2+z4+fn(distance(g1,g2))*angle(g3,g2,g4)+scale*dihedral(g2,g1,g4,g3)");
compound->addGlobalParameter("scale", 0.5);
centroid->addGlobalParameter("scale", 0.5);
compound->addTabulatedFunction("fn", new Continuous1DFunction(table, -1, 10));
centroid->addTabulatedFunction("fn", new Continuous1DFunction(table, -1, 10));
// Add two bonds to the CustomCompoundBondForce.
vector<int> particles(4);
vector<double> parameters;
particles[0] = 0;
particles[1] = 1;
particles[2] = 2;
particles[3] = 3;
compound->addBond(particles, parameters);
particles[0] = 2;
particles[1] = 4;
particles[2] = 3;
particles[3] = 1;
compound->addBond(particles, parameters);
// Add identical bonds to the CustomCentroidBondForce. As a stronger test, make sure that
// group number is different from particle number.
vector<int> groupMembers(1);
groupMembers[0] = 3;
centroid->addGroup(groupMembers);
groupMembers[0] = 0;
centroid->addGroup(groupMembers);
groupMembers[0] = 1;
centroid->addGroup(groupMembers);
groupMembers[0] = 2;
centroid->addGroup(groupMembers);
groupMembers[0] = 4;
centroid->addGroup(groupMembers);
vector<int> groups(4);
groups[0] = 1;
groups[1] = 2;
groups[2] = 3;
groups[3] = 0;
centroid->addBond(groups, parameters);
groups[0] = 3;
groups[1] = 4;
groups[2] = 0;
groups[3] = 2;
centroid->addBond(groups, parameters);
// Add both forces as different force groups, and create a context.
centroid->setForceGroup(1);
system.addForce(compound);
system.addForce(centroid);
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
// Evaluate the force and energy for various positions and see if they match.
OpenMM_SFMT::SFMT sfmt;
init_gen_rand(0, sfmt);
vector<Vec3> positions(numParticles);
for (int i = 0; i < 10; i++) {
for (int j = 0; j < numParticles; j++)
positions[j] = Vec3(5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt), 5.0*genrand_real2(sfmt));
context.setPositions(positions);
State state1 = context.getState(State::Forces | State::Energy, false, 1<<0);
State state2 = context.getState(State::Forces | State::Energy, false, 1<<1);
ASSERT_EQUAL_TOL(state1.getPotentialEnergy(), state2.getPotentialEnergy(), TOL);
for (int i = 0; i < numParticles; i++)
ASSERT_EQUAL_VEC(state1.getForces()[i], state2.getForces()[i], TOL);
}
}
void testCustomWeights() {
System system;
system.addParticle(1.0);
system.addParticle(2.0);
system.addParticle(3.0);
system.addParticle(4.0);
CustomCentroidBondForce* force = new CustomCentroidBondForce(2, "distance(g1,g2)^2");
vector<int> particles(2);
vector<double> weights(2);
particles[0] = 0;
particles[1] = 1;
weights[0] = 0.5;
weights[1] = 1.5;
force->addGroup(particles, weights);
particles[0] = 2;
particles[1] = 3;
weights[0] = 2.0;
weights[1] = 1.0;
force->addGroup(particles, weights);
vector<int> groups;
groups.push_back(0);
groups.push_back(1);
vector<double> parameters;
force->addBond(groups, parameters);
system.addForce(force);
// The center of mass of group 0 is (0, 1, 0).
vector<Vec3> positions(4);
positions[0] = Vec3(0, 4, 0);
positions[1] = Vec3(0, 0, 0);
// The center of mass of group 1 is (0, 10, 0).
positions[2] = Vec3(0, 9, 0);
positions[3] = Vec3(0, 12, 0);
// Check the forces and energy.
VerletIntegrator integrator(0.01);
Context context(system, integrator, platform);
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
ASSERT_EQUAL_TOL(9*9, state.getPotentialEnergy(), TOL);
ASSERT_EQUAL_VEC(Vec3(0, 2*9*(0.5/2.0), 0), state.getForces()[0], TOL);
ASSERT_EQUAL_VEC(Vec3(0, 2*9*(1.5/2.0), 0), state.getForces()[1], TOL);
ASSERT_EQUAL_VEC(Vec3(0, -2*9*(2.0/3.0), 0), state.getForces()[2], TOL);
ASSERT_EQUAL_VEC(Vec3(0, -2*9*(1.0/3.0), 0), state.getForces()[3], TOL);
}
int main(int argc, char* argv[]) {
try {
if (argc > 1)
platform.setPropertyDefaultValue("OpenCLPrecision", string(argv[1]));
testHarmonicBond();
testComplexFunction();
testCustomWeights();
}
catch(const exception& e) {
cout << "exception: " << e.what() << endl;
return 1;
}
cout << "Done" << endl;
return 0;
}
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