/* -------------------------------------------------------------------------- *
* 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) 2009-2012 Stanford University and the Authors. *
* Authors: Peter Eastman *
* Contributors: *
* *
* This program is free software: you can redistribute it and/or modify *
* it under the terms of the GNU Lesser General Public License as published *
* by the Free Software Foundation, either version 3 of the License, or *
* (at your option) any later version. *
* *
* This program is distributed in the hope that it will be useful, *
* but WITHOUT ANY WARRANTY; without even the implied warranty of *
* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the *
* GNU Lesser General Public License for more details. *
* *
* You should have received a copy of the GNU Lesser General Public License *
* along with this program. If not, see . *
* -------------------------------------------------------------------------- */
#include "CudaParameterSet.h"
#include "openmm/OpenMMException.h"
#include
#include
using namespace OpenMM;
using namespace std;
#define CHECK_RESULT(result) \
if (result != CUDA_SUCCESS) { \
std::stringstream m; \
m< 2) {
CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize*4));
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), "float", 4, elementSize*4, pointer));
params -= 4;
}
if (params > 1) {
CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize*2));
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), "float", 2, elementSize*2, pointer));
params -= 2;
}
}
while (params > 0) {
CHECK_RESULT(cuMemAlloc(&pointer, numObjects*elementSize));
std::stringstream name;
name << "param" << (++bufferCount);
buffers.push_back(CudaNonbondedUtilities::ParameterInfo(name.str(), "float", 1, elementSize, pointer));
params--;
}
}
CudaParameterSet::~CudaParameterSet() {
string errorMessage = "Error freeing device memory";
for (int i = 0; i < (int) buffers.size(); i++)
CHECK_RESULT(cuMemFree(buffers[i].getMemory()));
}
void CudaParameterSet::getParameterValues(vector >& values) {
values.resize(numObjects);
for (int i = 0; i < numObjects; i++)
values[i].resize(numParameters);
int base = 0;
string errorMessage = "Error downloading parameter set "+name;
for (int i = 0; i < (int) buffers.size(); i++) {
if (buffers[i].getType() == "float4") {
vector data(numObjects);
CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize()));
for (int j = 0; j < numObjects; j++) {
values[j][base] = data[j].x;
if (base+1 < numParameters)
values[j][base+1] = data[j].y;
if (base+2 < numParameters)
values[j][base+2] = data[j].z;
if (base+3 < numParameters)
values[j][base+3] = data[j].w;
}
base += 4;
}
else if (buffers[i].getType() == "float2") {
vector data(numObjects);
CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize()));
for (int j = 0; j < numObjects; j++) {
values[j][base] = data[j].x;
if (base+1 < numParameters)
values[j][base+1] = data[j].y;
}
base += 2;
}
else if (buffers[i].getType() == "float") {
vector data(numObjects);
CHECK_RESULT(cuMemcpyDtoH(&data[0], buffers[i].getMemory(), numObjects*buffers[i].getSize()));
for (int j = 0; j < numObjects; j++)
values[j][base] = data[j];
base++;
}
else
throw OpenMMException("Internal error: Unknown buffer type in CudaParameterSet");
}
}
void CudaParameterSet::setParameterValues(const vector >& values) {
int base = 0;
string errorMessage = "Error uploading parameter set "+name;
for (int i = 0; i < (int) buffers.size(); i++) {
if (buffers[i].getType() == "float4") {
vector data(numObjects);
for (int j = 0; j < numObjects; j++) {
data[j].x = values[j][base];
if (base+1 < numParameters)
data[j].y = values[j][base+1];
if (base+2 < numParameters)
data[j].z = values[j][base+2];
if (base+3 < numParameters)
data[j].w = values[j][base+3];
}
CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize()));
base += 4;
}
else if (buffers[i].getType() == "float2") {
vector data(numObjects);
for (int j = 0; j < numObjects; j++) {
data[j].x = values[j][base];
if (base+1 < numParameters)
data[j].y = values[j][base+1];
}
CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize()));
base += 2;
}
else if (buffers[i].getType() == "float") {
vector data(numObjects);
for (int j = 0; j < numObjects; j++)
data[j] = values[j][base];
CHECK_RESULT(cuMemcpyHtoD(buffers[i].getMemory(), &data[0], numObjects*buffers[i].getSize()));
base++;
}
else
throw OpenMMException("Internal error: Unknown buffer type in CudaParameterSet");
}
}
string CudaParameterSet::getParameterSuffix(int index, const std::string& extraSuffix) const {
const string suffixes[] = {".x", ".y", ".z", ".w"};
int buffer = -1;
for (int i = 0; buffer == -1 && i < (int) buffers.size(); i++) {
if (index*sizeof(float) < buffers[i].getSize())
buffer = i;
else
index -= buffers[i].getSize()/sizeof(float);
}
if (buffer == -1)
throw OpenMMException("Internal error: Illegal argument to CudaParameterSet::getParameterSuffix() ("+name+")");
stringstream suffix;
suffix << (buffer+1) << extraSuffix;
if (buffers[buffer].getType() != "float")
suffix << suffixes[index];
return suffix.str();
}