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Commit 81f26683 authored by peastman's avatar peastman
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Converted CUDA and OpenCL platforms to process tabulated functions with the TabulatedFunction API

parent 98640b63
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Showing with 148 additions and 98 deletions
platforms/cuda/include/CudaExpressionUtilities.h
View file @ 81f26683
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2012 Stanford University and the Authors. *
* Portions copyright (c) 2009-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -28,6 +28,7 @@
* -------------------------------------------------------------------------- */
#include "CudaContext.h"
#include "openmm/TabulatedFunction.h"
#include "lepton/CustomFunction.h"
#include "lepton/ExpressionTreeNode.h"
#include "lepton/ParsedExpression.h"
......@@ -76,12 +77,17 @@ public:
/**
* Calculate the spline coefficients for a tabulated function that appears in expressions.
*
* @param values the tabulated values of the function
* @param min the value of the independent variable corresponding to the first element of values
* @param max the value of the independent variable corresponding to the last element of values
* @param function the function for which to compute coefficients
* @return the spline coefficients
*/
std::vector<float4> computeFunctionCoefficients(const std::vector<double>& values, double min, double max);
std::vector<float> computeFunctionCoefficients(const TabulatedFunction& function);
/**
* Given the list of TabulatedFunctions used by a Force, create the parameter array describing them.
*
* @param functions the list of functions to include in the array
* @return the parameter array
*/
std::vector<float4> computeFunctionParameters(const std::vector<const TabulatedFunction*>& functions);
class FunctionPlaceholder;
private:
void processExpression(std::stringstream& out, const Lepton::ExpressionTreeNode& node,
......
platforms/cuda/src/CudaExpressionUtilities.cpp
View file @ 81f26683
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2012 Stanford University and the Authors. *
* Portions copyright (c) 2009-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -341,16 +341,43 @@ void CudaExpressionUtilities::findRelatedPowers(const ExpressionTreeNode& node,
findRelatedPowers(node, searchNode.getChildren()[i], powers);
}
vector<float4> CudaExpressionUtilities::computeFunctionCoefficients(const vector<double>& values, double min, double max) {
vector<float> CudaExpressionUtilities::computeFunctionCoefficients(const TabulatedFunction& function) {
// Compute the spline coefficients.
int numValues = values.size();
vector<double> x(numValues), derivs;
for (int i = 0; i < numValues; i++)
x[i] = min+i*(max-min)/(numValues-1);
SplineFitter::createNaturalSpline(x, values, derivs);
vector<float4> f(numValues-1);
for (int i = 0; i < (int) values.size()-1; i++)
f[i] = make_float4((float) values[i], (float) values[i+1], (float) (derivs[i]/6.0), (float) (derivs[i+1]/6.0));
return f;
if (dynamic_cast<const Continuous1DFunction*>(&function) != NULL) {
const Continuous1DFunction& fn = dynamic_cast<const Continuous1DFunction&>(function);
vector<double> values;
double min, max;
fn.getFunctionParameters(values, min, max);
int numValues = values.size();
vector<double> x(numValues), derivs;
for (int i = 0; i < numValues; i++)
x[i] = min+i*(max-min)/(numValues-1);
SplineFitter::createNaturalSpline(x, values, derivs);
vector<float> f(4*(numValues-1));
for (int i = 0; i < (int) values.size()-1; i++) {
f[4*i] = (float) values[i];
f[4*i+1] = (float) values[i+1];
f[4*i+2] = (float) (derivs[i]/6.0);
f[4*i+3] = (float) (derivs[i+1]/6.0);
}
return f;
}
throw OpenMMException("computeFunctionCoefficients: Unknown function type");
}
vector<float4> CudaExpressionUtilities::computeFunctionParameters(const vector<const TabulatedFunction*>& functions) {
vector<float4> params(functions.size());
for (int i = 0; i < (int) functions.size(); i++) {
if (dynamic_cast<const Continuous1DFunction*>(functions[i]) != NULL) {
const Continuous1DFunction& fn = dynamic_cast<const Continuous1DFunction&>(*functions[i]);
vector<double> values;
double min, max;
fn.getFunctionParameters(values, min, max);
params[i] = make_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
}
else
throw OpenMMException("computeFunctionParameters: Unknown function type");
}
return params;
}
platforms/cuda/src/CudaKernels.cpp
View file @ 81f26683
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Portions copyright (c) 2008-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -1958,21 +1958,19 @@ void CudaCalcCustomNonbondedForceKernel::initialize(const System& system, const
CudaExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = prefix+"table"+cu.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = make_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<float4> f = cu.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(CudaArray::create<float4>(cu, values.size()-1, "TabulatedFunction"));
vector<float> f = cu.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(CudaArray::create<float>(cu, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
cu.getNonbondedUtilities().addArgument(CudaNonbondedUtilities::ParameterInfo(arrayName, "float", 4, sizeof(float4), tabulatedFunctions[tabulatedFunctions.size()-1]->getDevicePointer()));
}
vector<float4> tabulatedFunctionParamsVec = cu.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = CudaArray::create<float4>(cu, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters");
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -2672,23 +2670,21 @@ void CudaCalcCustomGBForceKernel::initialize(const System& system, const CustomG
CudaExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = prefix+"table"+cu.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = make_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<float4> f = cu.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(CudaArray::create<float4>(cu, values.size()-1, "TabulatedFunction"));
vector<float> f = cu.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(CudaArray::create<float>(cu, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
cu.getNonbondedUtilities().addArgument(CudaNonbondedUtilities::ParameterInfo(arrayName, "float", 4, sizeof(float4), tabulatedFunctions[tabulatedFunctions.size()-1]->getDevicePointer()));
tableArgs << ", const float4* __restrict__ " << arrayName;
}
vector<float4> tabulatedFunctionParamsVec = cu.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = CudaArray::create<float4>(cu, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters");
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -3787,22 +3783,20 @@ void CudaCalcCustomHbondForceKernel::initialize(const System& system, const Cust
CudaExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = "table"+cu.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = make_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<float4> f = cu.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(CudaArray::create<float4>(cu, values.size()-1, "TabulatedFunction"));
vector<float> f = cu.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(CudaArray::create<float>(cu, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
tableArgs << ", const float4* __restrict__ " << arrayName;
}
vector<float4> tabulatedFunctionParamsVec = cu.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = CudaArray::create<float4>(cu, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters");
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -4181,22 +4175,20 @@ void CudaCalcCustomCompoundBondForceKernel::initialize(const System& system, con
CudaExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = make_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<float4> f = cu.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
CudaArray* array = CudaArray::create<float4>(cu, values.size()-1, "TabulatedFunction");
vector<float> f = cu.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
CudaArray* array = CudaArray::create<float>(cu, f.size(), "TabulatedFunction");
tabulatedFunctions.push_back(array);
array->upload(f);
string arrayName = cu.getBondedUtilities().addArgument(array->getDevicePointer(), "float4");
functionDefinitions.push_back(make_pair(name, arrayName));
}
vector<float4> tabulatedFunctionParamsVec = cu.getExpressionUtilities().computeFunctionParameters(functionList);
string functionParamsName;
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = CudaArray::create<float4>(cu, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters");
......
platforms/opencl/include/OpenCLExpressionUtilities.h
View file @ 81f26683
......@@ -9,7 +9,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2011 Stanford University and the Authors. *
* Portions copyright (c) 2009-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -28,6 +28,7 @@
* -------------------------------------------------------------------------- */
#include "OpenCLContext.h"
#include "openmm/TabulatedFunction.h"
#include "lepton/CustomFunction.h"
#include "lepton/ExpressionTreeNode.h"
#include "lepton/ParsedExpression.h"
......@@ -76,12 +77,17 @@ public:
/**
* Calculate the spline coefficients for a tabulated function that appears in expressions.
*
* @param values the tabulated values of the function
* @param min the value of the independent variable corresponding to the first element of values
* @param max the value of the independent variable corresponding to the last element of values
* @param function the function for which to compute coefficients
* @return the spline coefficients
*/
std::vector<mm_float4> computeFunctionCoefficients(const std::vector<double>& values, double min, double max);
std::vector<float> computeFunctionCoefficients(const TabulatedFunction& function);
/**
* Given the list of TabulatedFunctions used by a Force, create the parameter array describing them.
*
* @param functions the list of functions to include in the array
* @return the parameter array
*/
std::vector<mm_float4> computeFunctionParameters(const std::vector<const TabulatedFunction*>& functions);
class FunctionPlaceholder;
private:
void processExpression(std::stringstream& out, const Lepton::ExpressionTreeNode& node,
......
platforms/opencl/src/OpenCLExpressionUtilities.cpp
View file @ 81f26683
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2009-2011 Stanford University and the Authors. *
* Portions copyright (c) 2009-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -341,16 +341,43 @@ void OpenCLExpressionUtilities::findRelatedPowers(const ExpressionTreeNode& node
findRelatedPowers(node, searchNode.getChildren()[i], powers);
}
vector<mm_float4> OpenCLExpressionUtilities::computeFunctionCoefficients(const vector<double>& values, double min, double max) {
vector<float> OpenCLExpressionUtilities::computeFunctionCoefficients(const TabulatedFunction& function) {
// Compute the spline coefficients.
int numValues = values.size();
vector<double> x(numValues), derivs;
for (int i = 0; i < numValues; i++)
x[i] = min+i*(max-min)/(numValues-1);
SplineFitter::createNaturalSpline(x, values, derivs);
vector<mm_float4> f(numValues-1);
for (int i = 0; i < (int) values.size()-1; i++)
f[i] = mm_float4((cl_float) values[i], (cl_float) values[i+1], (cl_float) (derivs[i]/6.0), (cl_float) (derivs[i+1]/6.0));
return f;
if (dynamic_cast<const Continuous1DFunction*>(&function) != NULL) {
const Continuous1DFunction& fn = dynamic_cast<const Continuous1DFunction&>(function);
vector<double> values;
double min, max;
fn.getFunctionParameters(values, min, max);
int numValues = values.size();
vector<double> x(numValues), derivs;
for (int i = 0; i < numValues; i++)
x[i] = min+i*(max-min)/(numValues-1);
SplineFitter::createNaturalSpline(x, values, derivs);
vector<float> f(4*(numValues-1));
for (int i = 0; i < (int) values.size()-1; i++) {
f[4*i] = (float) values[i];
f[4*i+1] = (float) values[i+1];
f[4*i+2] = (float) (derivs[i]/6.0);
f[4*i+3] = (float) (derivs[i+1]/6.0);
}
return f;
}
throw OpenMMException("computeFunctionCoefficients: Unknown function type");
}
vector<mm_float4> OpenCLExpressionUtilities::computeFunctionParameters(const vector<const TabulatedFunction*>& functions) {
vector<mm_float4> params(functions.size());
for (int i = 0; i < (int) functions.size(); i++) {
if (dynamic_cast<const Continuous1DFunction*>(functions[i]) != NULL) {
const Continuous1DFunction& fn = dynamic_cast<const Continuous1DFunction&>(*functions[i]);
vector<double> values;
double min, max;
fn.getFunctionParameters(values, min, max);
params[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
}
else
throw OpenMMException("computeFunctionParameters: Unknown function type");
}
return params;
}
platforms/opencl/src/OpenCLKernels.cpp
View file @ 81f26683
......@@ -6,7 +6,7 @@
* Biological Structures at Stanford, funded under the NIH Roadmap for *
* Medical Research, grant U54 GM072970. See https://simtk.org. *
* *
* Portions copyright (c) 2008-2013 Stanford University and the Authors. *
* Portions copyright (c) 2008-2014 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
......@@ -1968,21 +1968,19 @@ void OpenCLCalcCustomNonbondedForceKernel::initialize(const System& system, cons
OpenCLExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<mm_float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = prefix+"table"+cl.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<mm_float4> f = cl.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(OpenCLArray::create<mm_float4>(cl, values.size()-1, "TabulatedFunction"));
vector<float> f = cl.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(OpenCLArray::create<float>(cl, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
cl.getNonbondedUtilities().addArgument(OpenCLNonbondedUtilities::ParameterInfo(arrayName, "float", 4, sizeof(cl_float4), tabulatedFunctions[tabulatedFunctions.size()-1]->getDeviceBuffer()));
}
vector<mm_float4> tabulatedFunctionParamsVec = cl.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = OpenCLArray::create<mm_float4>(cl, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters", CL_MEM_READ_ONLY);
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -2725,23 +2723,21 @@ void OpenCLCalcCustomGBForceKernel::initialize(const System& system, const Custo
OpenCLExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<mm_float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = prefix+"table"+cl.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<mm_float4> f = cl.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(OpenCLArray::create<mm_float4>(cl, values.size()-1, "TabulatedFunction"));
vector<float> f = cl.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(OpenCLArray::create<float>(cl, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
cl.getNonbondedUtilities().addArgument(OpenCLNonbondedUtilities::ParameterInfo(arrayName, "float", 4, sizeof(cl_float4), tabulatedFunctions[tabulatedFunctions.size()-1]->getDeviceBuffer()));
tableArgs << ", __global const float4* restrict " << arrayName;
}
vector<mm_float4> tabulatedFunctionParamsVec = cl.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = OpenCLArray::create<mm_float4>(cl, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters", CL_MEM_READ_ONLY);
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -3950,22 +3946,20 @@ void OpenCLCalcCustomHbondForceKernel::initialize(const System& system, const Cu
OpenCLExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<mm_float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
string arrayName = "table"+cl.intToString(i);
functionDefinitions.push_back(make_pair(name, arrayName));
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<mm_float4> f = cl.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
tabulatedFunctions.push_back(OpenCLArray::create<mm_float4>(cl, values.size()-1, "TabulatedFunction"));
vector<float> f = cl.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
tabulatedFunctions.push_back(OpenCLArray::create<float>(cl, f.size(), "TabulatedFunction"));
tabulatedFunctions[tabulatedFunctions.size()-1]->upload(f);
tableArgs << ", __global const float4* restrict " << arrayName;
}
vector<mm_float4> tabulatedFunctionParamsVec = cl.getExpressionUtilities().computeFunctionParameters(functionList);
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = OpenCLArray::create<mm_float4>(cl, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters", CL_MEM_READ_ONLY);
tabulatedFunctionParams->upload(tabulatedFunctionParamsVec);
......@@ -4346,22 +4340,20 @@ void OpenCLCalcCustomCompoundBondForceKernel::initialize(const System& system, c
OpenCLExpressionUtilities::FunctionPlaceholder fp;
map<string, Lepton::CustomFunction*> functions;
vector<pair<string, string> > functionDefinitions;
vector<mm_float4> tabulatedFunctionParamsVec(force.getNumFunctions());
vector<const TabulatedFunction*> functionList;
stringstream tableArgs;
for (int i = 0; i < force.getNumFunctions(); i++) {
string name;
vector<double> values;
double min, max;
force.getFunctionParameters(i, name, values, min, max);
functionList.push_back(&force.getFunction(i));
string name = force.getFunctionName(i);
functions[name] = &fp;
tabulatedFunctionParamsVec[i] = mm_float4((float) min, (float) max, (float) ((values.size()-1)/(max-min)), (float) values.size()-2);
vector<mm_float4> f = cl.getExpressionUtilities().computeFunctionCoefficients(values, min, max);
OpenCLArray* array = OpenCLArray::create<mm_float4>(cl, values.size()-1, "TabulatedFunction");
vector<float> f = cl.getExpressionUtilities().computeFunctionCoefficients(force.getFunction(i));
OpenCLArray* array = OpenCLArray::create<float>(cl, f.size(), "TabulatedFunction");
tabulatedFunctions.push_back(array);
array->upload(f);
string arrayName = cl.getBondedUtilities().addArgument(array->getDeviceBuffer(), "float4");
functionDefinitions.push_back(make_pair(name, arrayName));
}
vector<mm_float4> tabulatedFunctionParamsVec = cl.getExpressionUtilities().computeFunctionParameters(functionList);
string functionParamsName;
if (force.getNumFunctions() > 0) {
tabulatedFunctionParams = OpenCLArray::create<mm_float4>(cl, tabulatedFunctionParamsVec.size(), "tabulatedFunctionParameters", CL_MEM_READ_ONLY);
......
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