gistfile1.cpp

#include <OpenMM.h>
#include <iostream>
#include <fstream>
#include <limits>

using namespace OpenMM;
using namespace std;

extern "C" void registerSerializationProxies();
extern "C" void registerOpenCLPlatform();
extern "C" void registerCudaPlatform();

int main() {

    // not needed if linking against dlls
    registerSerializationProxies();
    registerOpenCLPlatform();
    registerCudaPlatform();

		ifstream system_stream("system.xml");
		System* shared_system = OpenMM::XmlSerializer::deserialize<OpenMM::System>(system_stream);
		ifstream state_stream("state.xml");
		State* state = OpenMM::XmlSerializer::deserialize<OpenMM::State>(state_stream);
		ifstream integrator_stream("integrator.xml");
		Integrator* integrator = OpenMM::XmlSerializer::deserialize<OpenMM::Integrator>(integrator_stream);
		Context* ctxt = new Context(*shared_system, *integrator, Platform::getPlatformByName("OpenCL"));
		ctxt->setState(*state);

		for(int i=0; i < 1e7; i++) {
	              integrator->step(1);
		}
		delete ctxt;
		delete shared_system;
		delete state;
		delete integrator;
	
}