#include "windowsExportOpenCL.h"
#include "OpenCLArray.h"
#include "OpenCLPlatform.h"
namespace OpenMM {
class OpenCLForceInfo;
class OpenCLIntegrationUtilities;
class OpenCLExpressionUtilities;
class OpenCLBondedUtilities;
class OpenCLNonbondedUtilities;
class System;
/**
* We can't use predefined vector types like cl_float4, since different OpenCL implementations currently define
* them in incompatible ways. Hopefully that will be fixed in the future. In the mean time, we define our own
* types to represent them on the host.
*/
struct mm_float2 {
cl_float x, y;
mm_float2() {
}
mm_float2(cl_float x, cl_float y) : x(x), y(y) {
}
};
struct mm_float4 {
cl_float x, y, z, w;
mm_float4() {
}
mm_float4(cl_float x, cl_float y, cl_float z, cl_float w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_float8 {
cl_float s0, s1, s2, s3, s4, s5, s6, s7;
mm_float8() {
}
mm_float8(cl_float s0, cl_float s1, cl_float s2, cl_float s3, cl_float s4, cl_float s5, cl_float s6, cl_float s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
struct mm_float16 {
cl_float s0, s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15;
mm_float16() {
}
mm_float16(cl_float s0, cl_float s1, cl_float s2, cl_float s3, cl_float s4, cl_float s5, cl_float s6, cl_float s7,
cl_float s8, cl_float s9, cl_float s10, cl_float s11, cl_float s12, cl_float s13, cl_float s14, cl_float s15) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7),
s8(s8), s9(s9), s10(s10), s11(s11), s12(s12), s13(s13), s14(s14), s15(15) {
}
};
struct mm_double2 {
cl_double x, y;
mm_double2() {
}
mm_double2(cl_double x, cl_double y) : x(x), y(y) {
}
};
struct mm_double4 {
cl_double x, y, z, w;
mm_double4() {
}
mm_double4(cl_double x, cl_double y, cl_double z, cl_double w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_ushort2 {
cl_ushort x, y;
mm_ushort2() {
}
mm_ushort2(cl_ushort x, cl_ushort y) : x(x), y(y) {
}
};
struct mm_int2 {
cl_int x, y;
mm_int2() {
}
mm_int2(cl_int x, cl_int y) : x(x), y(y) {
}
};
struct mm_int4 {
cl_int x, y, z, w;
mm_int4() {
}
mm_int4(cl_int x, cl_int y, cl_int z, cl_int w) : x(x), y(y), z(z), w(w) {
}
};
struct mm_int8 {
cl_int s0, s1, s2, s3, s4, s5, s6, s7;
mm_int8() {
}
mm_int8(cl_int s0, cl_int s1, cl_int s2, cl_int s3, cl_int s4, cl_int s5, cl_int s6, cl_int s7) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7) {
}
};
struct mm_int16 {
cl_int s0, s1, s2, s3, s4, s5, s6, s7, s8, s9, s10, s11, s12, s13, s14, s15;
mm_int16() {
}
mm_int16(cl_int s0, cl_int s1, cl_int s2, cl_int s3, cl_int s4, cl_int s5, cl_int s6, cl_int s7,
cl_int s8, cl_int s9, cl_int s10, cl_int s11, cl_int s12, cl_int s13, cl_int s14, cl_int s15) :
s0(s0), s1(s1), s2(s2), s3(s3), s4(s4), s5(s5), s6(s6), s7(s7),
s8(s8), s9(s9), s10(s10), s11(s11), s12(s12), s13(s13), s14(s14), s15(15) {
}
};
/**
* This class contains the information associated with a Context by the OpenCL Platform. Each OpenCLContext is
* specific to a particular device, and manages data structures and kernels for that device. When running a simulation
* in parallel on multiple devices, there is a separate OpenCLContext for each one. The list of all contexts is
* stored in the OpenCLPlatform::PlatformData.
*
* In addition, a worker thread is created for each OpenCLContext. This is used for parallel computations, so that
* blocking calls to one device will not block other devices. When only a single device is being used, the worker
* thread is not used and calculations are performed on the main application thread.
*/
class OPENMM_EXPORT_OPENCL OpenCLContext {
public:
class WorkTask;
class WorkThread;
class ReorderListener;
class ForcePreComputation;
class ForcePostComputation;
static const int ThreadBlockSize;
static const int TileSize;
OpenCLContext(const System& system, int platformIndex, int deviceIndex, const std::string& precision, OpenCLPlatform::PlatformData& platformData,
OpenCLContext* originalContext);
~OpenCLContext();
/**
* This is called to initialize internal data structures after all Forces in the system
* have been initialized.
*/
void initialize();
/**
* Add an OpenCLForceInfo to this context.
*/
void addForce(OpenCLForceInfo* force);
/**
* Get all OpenCLForceInfos that have been added to this context.
*/
std::vector& getForceInfos();
/**
* Get the cl::Context associated with this object.
*/
cl::Context& getContext() {
return context;
}
/**
* Get the cl::Device associated with this object.
*/
cl::Device& getDevice() {
return device;
}
/**
* Get the index of the cl::Device associated with this object.
*/
int getDeviceIndex() {
return deviceIndex;
}
/**
* Get the index of the cl::Platform associated with this object.
*/
int getPlatformIndex() {
return platformIndex;
}
/**
* Get the PlatformData object this context is part of.
*/
OpenCLPlatform::PlatformData& getPlatformData() {
return platformData;
}
/**
* Get the index of this context in the list stored in the PlatformData.
*/
int getContextIndex() const {
return contextIndex;
}
/**
* Get the cl::CommandQueue currently being used for execution.
*/
cl::CommandQueue& getQueue();
/**
* Set the cl::ComandQueue to use for execution.
*/
void setQueue(cl::CommandQueue& queue);
/**
* Reset the context to using the default queue for execution.
*/
void restoreDefaultQueue();
/**
* Get the array which contains the position (the xyz components) and charge (the w component) of each atom.
*/
OpenCLArray& getPosq() {
return posq;
}
/**
* Get the array which contains a correction to the position of each atom. This only exists if getUseMixedPrecision() returns true.
*/
OpenCLArray& getPosqCorrection() {
return posqCorrection;
}
/**
* Get the array which contains the velocity (the xyz components) and inverse mass (the w component) of each atom.
*/
OpenCLArray& getVelm() {
return velm;
}
/**
* Get the array which contains the force on each atom.
*/
OpenCLArray& getForce() {
return force;
}
/**
* Get the array which contains the buffers in which forces are computed.
*/
OpenCLArray& getForceBuffers() {
return forceBuffers;
}
/**
* Get the array which contains a contribution to each force represented as 64 bit fixed point.
*/
OpenCLArray& getLongForceBuffer() {
return longForceBuffer;
}
/**
* Get the array which contains the buffer in which energy is computed.
*/
OpenCLArray& getEnergyBuffer() {
return energyBuffer;
}
/**
* Get the array which contains the buffer in which derivatives of the energy with respect to parameters are computed.
*/
OpenCLArray& getEnergyParamDerivBuffer() {
return energyParamDerivBuffer;
}
/**
* Get a pointer to a block of pinned memory that can be used for efficient transfers between host and device.
* This is guaranteed to be at least as large as any of the arrays returned by methods of this class.
*/
void* getPinnedBuffer() {
return pinnedMemory;
}
/**
* Get the host-side vector which contains the index of each atom.
*/
const std::vector& getAtomIndex() const {
return atomIndex;
}
/**
* Get the array which contains the index of each atom.
*/
OpenCLArray& getAtomIndexArray() {
return atomIndexDevice;
}
/**
* Get the number of cells by which the positions are offset.
*/
std::vector& getPosCellOffsets() {
return posCellOffsets;
}
/**
* Replace all occurrences of a list of substrings.
*
* @param input a string to process
* @param replacements a set of strings that should be replaced with new strings wherever they appear in the input string
* @return a new string produced by performing the replacements
*/
std::string replaceStrings(const std::string& input, const std::map& replacements) const;
/**
* Create an OpenCL Program from source code.
*
* @param source the source code of the program
* @param optimizationFlags the optimization flags to pass to the OpenCL compiler. If this is
* omitted, a default set of options will be used
*/
cl::Program createProgram(const std::string source, const char* optimizationFlags = NULL);
/**
* Create an OpenCL Program from source code.
*
* @param source the source code of the program
* @param defines a set of preprocessor definitions (name, value) to define when compiling the program
* @param optimizationFlags the optimization flags to pass to the OpenCL compiler. If this is
* omitted, a default set of options will be used
*/
cl::Program createProgram(const std::string source, const std::map& defines, const char* optimizationFlags = NULL);
/**
* Execute a kernel.
*
* @param kernel the kernel to execute
* @param workUnits the maximum number of work units that should be used
* @param blockSize the size of each thread block to use
*/
void executeKernel(cl::Kernel& kernel, int workUnits, int blockSize = -1);
/**
* Set all elements of an array to 0.
*/
void clearBuffer(OpenCLArray& array);
/**
* Set all elements of an array to 0.
*
* @param memory the Memory to clear
* @param size the size of the buffer in bytes
*/
void clearBuffer(cl::Memory& memory, int size);
/**
* Register a buffer that should be automatically cleared (all elements set to 0) at the start of each force or energy computation.
*/
void addAutoclearBuffer(OpenCLArray& array);
/**
* Register a buffer that should be automatically cleared (all elements set to 0) at the start of each force or energy computation.
*
* @param memory the Memory to clear
* @param size the size of the buffer in bytes
*/
void addAutoclearBuffer(cl::Memory& memory, int size);
/**
* Clear all buffers that have been registered with addAutoclearBuffer().
*/
void clearAutoclearBuffers();
/**
* Given a collection of floating point buffers packed into an array, sum them and store
* the sum in the first buffer.
*
* @param array the array containing the buffers to reduce
* @param numBuffers the number of buffers packed into the array
*/
void reduceBuffer(OpenCLArray& array, int numBuffers);
/**
* Sum the buffers containing forces.
*/
void reduceForces();
/**
* Sum the buffer containing energy.
*/
double reduceEnergy();
/**
* Get the current simulation time.
*/
double getTime() {
return time;
}
/**
* Set the current simulation time.
*/
void setTime(double t) {
time = t;
}
/**
* Get the number of integration steps that have been taken.
*/
int getStepCount() {
return stepCount;
}
/**
* Set the number of integration steps that have been taken.
*/
void setStepCount(int steps) {
stepCount = steps;
}
/**
* Get the number of times forces or energy has been computed.
*/
int getComputeForceCount() {
return computeForceCount;
}
/**
* Set the number of times forces or energy has been computed.
*/
void setComputeForceCount(int count) {
computeForceCount = count;
}
/**
* Get the number of time steps since the atoms were reordered.
*/
int getStepsSinceReorder() const {
return stepsSinceReorder;
}
/**
* Set the number of time steps since the atoms were reordered.
*/
void setStepsSinceReorder(int steps) {
stepsSinceReorder = steps;
}
/**
* Get the flag that marks whether the current force evaluation is valid.
*/
bool getForcesValid() const {
return forcesValid;
}
/**
* Get the flag that marks whether the current force evaluation is valid.
*/
void setForcesValid(bool valid) {
forcesValid = valid;
}
/**
* Get the number of atoms.
*/
int getNumAtoms() const {
return numAtoms;
}
/**
* Get the number of atoms, rounded up to a multiple of TileSize. This is the actual size of
* most arrays with one element per atom.
*/
int getPaddedNumAtoms() const {
return paddedNumAtoms;
}
/**
* Get the number of blocks of TileSize atoms.
*/
int getNumAtomBlocks() const {
return numAtomBlocks;
}
/**
* Get the standard number of thread blocks to use when executing kernels.
*/
int getNumThreadBlocks() const {
return numThreadBlocks;
}
/**
* Get the number of force buffers.
*/
int getNumForceBuffers() const {
return numForceBuffers;
}
/**
* Get the SIMD width of the device being used.
*/
int getSIMDWidth() const {
return simdWidth;
}
/**
* Get whether the device being used supports 64 bit atomic operations on global memory.
*/
bool getSupports64BitGlobalAtomics() const {
return supports64BitGlobalAtomics;
}
/**
* Get whether the device being used supports double precision math.
*/
bool getSupportsDoublePrecision() const {
return supportsDoublePrecision;
}
/**
* Get whether double precision is being used.
*/
bool getUseDoublePrecision() const {
return useDoublePrecision;
}
/**
* Get whether mixed precision is being used.
*/
bool getUseMixedPrecision() const {
return useMixedPrecision;
}
/**
* Get whether the periodic box is triclinic.
*/
bool getBoxIsTriclinic() const {
return boxIsTriclinic;
}
/**
* Convert a number to a string in a format suitable for including in a kernel.
* This takes into account whether the context uses single or double precision.
*/
std::string doubleToString(double value) const;
/**
* Convert a number to a string in a format suitable for including in a kernel.
*/
std::string intToString(int value) const;
/**
* Get the vectors defining the periodic box.
*/
void getPeriodicBoxVectors(Vec3& a, Vec3& b, Vec3& c) const {
a = Vec3(periodicBoxVecXDouble.x, periodicBoxVecXDouble.y, periodicBoxVecXDouble.z);
b = Vec3(periodicBoxVecYDouble.x, periodicBoxVecYDouble.y, periodicBoxVecYDouble.z);
c = Vec3(periodicBoxVecZDouble.x, periodicBoxVecZDouble.y, periodicBoxVecZDouble.z);
}
/**
* Set the vectors defining the periodic box.
*/
void setPeriodicBoxVectors(const Vec3& a, const Vec3& b, const Vec3& c) {
periodicBoxVecX = mm_float4((float) a[0], (float) a[1], (float) a[2], 0.0f);
periodicBoxVecY = mm_float4((float) b[0], (float) b[1], (float) b[2], 0.0f);
periodicBoxVecZ = mm_float4((float) c[0], (float) c[1], (float) c[2], 0.0f);
periodicBoxVecXDouble = mm_double4(a[0], a[1], a[2], 0.0);
periodicBoxVecYDouble = mm_double4(b[0], b[1], b[2], 0.0);
periodicBoxVecZDouble = mm_double4(c[0], c[1], c[2], 0.0);
periodicBoxSize = mm_float4((float) a[0], (float) b[1], (float) c[2], 0.0f);
invPeriodicBoxSize = mm_float4(1.0f/(float) a[0], 1.0f/(float) b[1], 1.0f/(float) c[2], 0.0f);
periodicBoxSizeDouble = mm_double4(a[0], b[1], c[2], 0.0);
invPeriodicBoxSizeDouble = mm_double4(1.0/a[0], 1.0/b[1], 1.0/c[2], 0.0);
}
/**
* Get the size of the periodic box.
*/
mm_float4 getPeriodicBoxSize() const {
return periodicBoxSize;
}
/**
* Get the size of the periodic box.
*/
mm_double4 getPeriodicBoxSizeDouble() const {
return periodicBoxSizeDouble;
}
/**
* Get the inverse of the size of the periodic box.
*/
mm_float4 getInvPeriodicBoxSize() const {
return invPeriodicBoxSize;
}
/**
* Get the inverse of the size of the periodic box.
*/
mm_double4 getInvPeriodicBoxSizeDouble() const {
return invPeriodicBoxSizeDouble;
}
/**
* Get the first periodic box vector.
*/
mm_float4 getPeriodicBoxVecX() {
return periodicBoxVecX;
}
/**
* Get the first periodic box vector.
*/
mm_double4 getPeriodicBoxVecXDouble() {
return periodicBoxVecXDouble;
}
/**
* Get the second periodic box vector.
*/
mm_float4 getPeriodicBoxVecY() {
return periodicBoxVecY;
}
/**
* Get the second periodic box vector.
*/
mm_double4 getPeriodicBoxVecYDouble() {
return periodicBoxVecYDouble;
}
/**
* Get the third periodic box vector.
*/
mm_float4 getPeriodicBoxVecZ() {
return periodicBoxVecZ;
}
/**
* Get the third periodic box vector.
*/
mm_double4 getPeriodicBoxVecZDouble() {
return periodicBoxVecZDouble;
}
/**
* Get the OpenCLIntegrationUtilities for this context.
*/
OpenCLIntegrationUtilities& getIntegrationUtilities() {
return *integration;
}
/**
* Get the OpenCLExpressionUtilities for this context.
*/
OpenCLExpressionUtilities& getExpressionUtilities() {
return *expression;
}
/**
* Get the OpenCLBondedUtilities for this context.
*/
OpenCLBondedUtilities& getBondedUtilities() {
return *bonded;
}
/**
* Get the OpenCLNonbondedUtilities for this context.
*/
OpenCLNonbondedUtilities& getNonbondedUtilities() {
return *nonbonded;
}
/**
* Set the particle charges. These are packed into the fourth element of the posq array.
*/
void setCharges(const std::vector& charges);
/**
* Request to use the fourth element of the posq array for storing charges. Since only one force can
* do that, this returns true the first time it is called, and false on all subsequent calls.
*/
bool requestPosqCharges();
/**
* Get the thread used by this context for executing parallel computations.
*/
WorkThread& getWorkThread() {
return *thread;
}
/**
* Get whether atoms were reordered during the most recent force/energy computation.
*/
bool getAtomsWereReordered() const {
return atomsWereReordered;
}
/**
* Set whether atoms were reordered during the most recent force/energy computation.
*/
void setAtomsWereReordered(bool wereReordered) {
atomsWereReordered = wereReordered;
}
/**
* Reorder the internal arrays of atoms to try to keep spatially contiguous atoms close
* together in the arrays.
*/
void reorderAtoms();
/**
* Add a listener that should be called whenever atoms get reordered. The OpenCLContext
* assumes ownership of the object, and deletes it when the context itself is deleted.
*/
void addReorderListener(ReorderListener* listener);
/**
* Get the list of ReorderListeners.
*/
std::vector& getReorderListeners() {
return reorderListeners;
}
/**
* Add a pre-computation that should be called at the very start of force and energy evaluations.
* The OpenCLContext assumes ownership of the object, and deletes it when the context itself is deleted.
*/
void addPreComputation(ForcePreComputation* computation);
/**
* Get the list of ForcePreComputations.
*/
std::vector& getPreComputations() {
return preComputations;
}
/**
* Add a post-computation that should be called at the very end of force and energy evaluations.
* The OpenCLContext assumes ownership of the object, and deletes it when the context itself is deleted.
*/
void addPostComputation(ForcePostComputation* computation);
/**
* Get the list of ForcePostComputations.
*/
std::vector& getPostComputations() {
return postComputations;
}
/**
* Get the names of all parameters with respect to which energy derivatives are computed.
*/
const std::vector& getEnergyParamDerivNames() const {
return energyParamDerivNames;
}
/**
* Get a workspace data structure used for accumulating the values of derivatives of the energy
* with respect to parameters.
*/
std::map& getEnergyParamDerivWorkspace() {
return energyParamDerivWorkspace;
}
/**
* Register that the derivative of potential energy with respect to a context parameter
* will need to be calculated. If this is called multiple times for a single parameter,
* it is only added to the list once.
*
* @param param the name of the parameter to add
*/
void addEnergyParameterDerivative(const std::string& param);
/**
* Mark that the current molecule definitions (and hence the atom order) may be invalid.
* This should be called whenever force field parameters change. It will cause the definitions
* and order to be revalidated.
*/
void invalidateMolecules();
/**
* Mark that the current molecule definitions from one particular force (and hence the atom order)
* may be invalid. This should be called whenever force field parameters change. It will cause the
* definitions and order to be revalidated.
*/
bool invalidateMolecules(OpenCLForceInfo* force);
private:
struct Molecule;
struct MoleculeGroup;
class VirtualSiteInfo;
void findMoleculeGroups();
/**
* Ensure that all molecules marked as "identical" really are identical. This should be
* called whenever force field parameters change. If necessary, it will rebuild the list
* of molecules and resort the atoms.
*/
void validateMolecules();
/**
* This is the internal implementation of reorderAtoms(), templatized by the numerical precision in use.
*/
template
void reorderAtomsImpl();
const System& system;
double time;
OpenCLPlatform::PlatformData& platformData;
int deviceIndex;
int platformIndex;
int contextIndex;
int stepCount;
int computeForceCount;
int stepsSinceReorder;
int numAtoms;
int paddedNumAtoms;
int numAtomBlocks;
int numThreadBlocks;
int numForceBuffers;
int simdWidth;
bool supports64BitGlobalAtomics, supportsDoublePrecision, useDoublePrecision, useMixedPrecision, atomsWereReordered, boxIsTriclinic, forcesValid, hasAssignedPosqCharges;
mm_float4 periodicBoxSize, invPeriodicBoxSize, periodicBoxVecX, periodicBoxVecY, periodicBoxVecZ;
mm_double4 periodicBoxSizeDouble, invPeriodicBoxSizeDouble, periodicBoxVecXDouble, periodicBoxVecYDouble, periodicBoxVecZDouble;
std::string defaultOptimizationOptions;
std::map compilationDefines;
cl::Context context;
cl::Device device;
cl::CommandQueue defaultQueue, currentQueue;
cl::Kernel clearBufferKernel;
cl::Kernel clearTwoBuffersKernel;
cl::Kernel clearThreeBuffersKernel;
cl::Kernel clearFourBuffersKernel;
cl::Kernel clearFiveBuffersKernel;
cl::Kernel clearSixBuffersKernel;
cl::Kernel reduceReal4Kernel;
cl::Kernel reduceForcesKernel;
cl::Kernel reduceEnergyKernel;
cl::Kernel setChargesKernel;
std::vector forces;
std::vector molecules;
std::vector moleculeGroups;
std::vector posCellOffsets;
cl::Buffer* pinnedBuffer;
void* pinnedMemory;
OpenCLArray posq;
OpenCLArray posqCorrection;
OpenCLArray velm;
OpenCLArray force;
OpenCLArray forceBuffers;
OpenCLArray longForceBuffer;
OpenCLArray energyBuffer;
OpenCLArray energySum;
OpenCLArray energyParamDerivBuffer;
OpenCLArray atomIndexDevice;
OpenCLArray chargeBuffer;
std::vector energyParamDerivNames;
std::map energyParamDerivWorkspace;
std::vector atomIndex;
std::vector autoclearBuffers;
std::vector autoclearBufferSizes;
std::vector reorderListeners;
std::vector preComputations;
std::vector postComputations;
OpenCLIntegrationUtilities* integration;
OpenCLExpressionUtilities* expression;
OpenCLBondedUtilities* bonded;
OpenCLNonbondedUtilities* nonbonded;
WorkThread* thread;
};
struct OpenCLContext::Molecule {
std::vector atoms;
std::vector constraints;
std::vector > groups;
};
struct OpenCLContext::MoleculeGroup {
std::vector atoms;
std::vector instances;
std::vector offsets;
};
/**
* This abstract class defines a task to be executed on the worker thread.
*/
class OPENMM_EXPORT_OPENCL OpenCLContext::WorkTask {
public:
virtual void execute() = 0;
virtual ~WorkTask() {
}
};
class OPENMM_EXPORT_OPENCL OpenCLContext::WorkThread {
public:
struct ThreadData;
WorkThread();
~WorkThread();
/**
* Request that a task be executed on the worker thread. The argument should have been allocated on the
* heap with the "new" operator. After its execute() method finishes, the object will be deleted automatically.
*/
void addTask(OpenCLContext::WorkTask* task);
/**
* Get whether the worker thread is idle, waiting for a task to be added.
*/
bool isWaiting();
/**
* Get whether the worker thread has exited.
*/
bool isFinished();
/**
* Block until all tasks have finished executing and the worker thread is idle.
*/
void flush();
private:
std::queue tasks;
bool waiting, finished;
pthread_mutex_t queueLock;
pthread_cond_t waitForTaskCondition, queueEmptyCondition;
pthread_t thread;
};
/**
* This abstract class defines a function to be executed whenever atoms get reordered.
* Objects that need to know when reordering happens should create a ReorderListener
* and register it by calling addReorderListener().
*/
class OPENMM_EXPORT_OPENCL OpenCLContext::ReorderListener {
public:
virtual void execute() = 0;
virtual ~ReorderListener() {
}
};
/**
* This abstract class defines a function to be executed at the very beginning of force and
* energy evaluation, before any other calculation has been done. It is useful for operations
* that need to be performed at a nonstandard point in the process. After creating a
* ForcePreComputation, register it by calling addForcePreComputation().
*/
class OPENMM_EXPORT_OPENCL OpenCLContext::ForcePreComputation {
public:
virtual ~ForcePreComputation() {
}
/**
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
*/
virtual void computeForceAndEnergy(bool includeForces, bool includeEnergy, int groups) = 0;
};
/**
* This abstract class defines a function to be executed at the very end of force and
* energy evaluation, after all other calculations have been done. It is useful for operations
* that need to be performed at a nonstandard point in the process. After creating a
* ForcePostComputation, register it by calling addForcePostComputation().
*/
class OPENMM_EXPORT_OPENCL OpenCLContext::ForcePostComputation {
public:
virtual ~ForcePostComputation() {
}
/**
* @param includeForce true if forces should be computed
* @param includeEnergy true if potential energy should be computed
* @param groups a set of bit flags for which force groups to include
* @return an optional contribution to add to the potential energy.
*/
virtual double computeForceAndEnergy(bool includeForces, bool includeEnergy, int groups) = 0;
};
} // namespace OpenMM
#endif /*OPENMM_OPENCLCONTEXT_H_*/