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Commit 8f1b8c6c authored by Mark Friedrichs's avatar Mark Friedrichs
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platforms/brook/tests/TestBrookAngleBondForce.cpp
View file @ 8f1b8c6c
...@@ -33,13 +33,14 @@ ...@@ -33,13 +33,14 @@
* This tests the Brook harmonic angle bond force/energy * This tests the Brook harmonic angle bond force/energy
*/ */
#include <vector>
#include "../../../tests/AssertionUtilities.h" #include "../../../tests/AssertionUtilities.h"
#include "BrookPlatform.h" #include "BrookPlatform.h"
#include "OpenMMContext.h" #include "OpenMMContext.h"
#include "HarmonicAngleForce.h" #include "HarmonicAngleForce.h"
#include "System.h" #include "System.h"
#include "LangevinIntegrator.h" #include "LangevinIntegrator.h"
#include <vector>
#define PI_M 3.141592653589 #define PI_M 3.141592653589
......
platforms/brook/tests/TestBrookGBSAOBCForce.cpp 0 → 100644
View file @ 8f1b8c6c
/* -------------------------------------------------------------------------- *
* 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 Stanford University and the Authors. *
* Authors: Mark Friedrichs *
* 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 Brook OBC force/energy
*/
#include <vector>
#include <fstream>
#include <iostream>
#include "../../../tests/AssertionUtilities.h"
#include "BrookPlatform.h"
#include "ReferencePlatform.h"
#include "OpenMMContext.h"
#include "GBSAOBCForce.h"
#include "System.h"
#include "LangevinIntegrator.h"
#include "../src/sfmt/SFMT.h"
#include "../../reference/src/SimTKUtilities/SimTKOpenMMRealType.h"
typedef std::vector<std::string> StringVector;
typedef StringVector::iterator StringVectorI;
typedef StringVector::const_iterator StringVectorCI;
using namespace OpenMM;
using namespace std;
const double TOL = 1e-5;
/**---------------------------------------------------------------------------------------
Replacement of sorts for strtok() (static method) (Simbios)
Used to parse parameter file lines
Should be moved to Utilities file
@param lineBuffer string to tokenize
@param delimiter token delimter
@return number of args; if return value equals maxTokens, then more tokens than allocated
--------------------------------------------------------------------------------------- */
char* strsepLocal( char** lineBuffer, const char* delimiter ){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "\nTinkerParameterSet::strsep"
char *s;
const char *spanp;
int c, sc;
char *tok;
// ---------------------------------------------------------------------------------------
s = *lineBuffer;
if( s == NULL ){
return (NULL);
}
for( tok = s;; ){
c = *s++;
spanp = delimiter;
do {
if( (sc = *spanp++) == c ){
if( c == 0 ){
s = NULL;
} else {
s[-1] = 0;
}
*lineBuffer = s;
return( tok );
}
} while( sc != 0 );
}
}
/**---------------------------------------------------------------------------------------
Tokenize a string (static method) (Simbios)
@param lineBuffer string to tokenize
@param tokenArray upon return vector of tokens
@param delimiter token delimter
@return number of args
--------------------------------------------------------------------------------------- */
int tokenizeString( char* lineBuffer, StringVector& tokenArray, const std::string delimiter ){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "\nSimTKOpenMMUtilities::tokenizeString";
// ---------------------------------------------------------------------------------------
// (void) fprintf( stdout, "\nIn SimTKOpenMMUtilities::tokenizeString <%s>", lineBuffer );
// (void) fflush( stdout );
char *ptr_c = NULL;
for( ; (ptr_c = strsepLocal( &lineBuffer, delimiter.c_str() )) != NULL; ){
if( *ptr_c ){
tokenArray.push_back( std::string( ptr_c ) );
}
}
return (int) tokenArray.size();
}
static OpenMMContext* testObcForceSetup( int numParticles, int brookContext, FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testObcForceSetup";
// ---------------------------------------------------------------------------------------
Platform* platform;
if( brookContext ){
platform = new BrookPlatform( 32, "cal", log );
} else {
platform = new ReferencePlatform();
}
System* system = new System( numParticles, 0 );
LangevinIntegrator* integrator = new LangevinIntegrator(0, 0.1, 0.01);
GBSAOBCForce* forceField = new GBSAOBCForce(numParticles);
for (int i = 0; i < numParticles; ++i){
// charge radius scalingFactor
forceField->setParticleParameters(i, i%2 == 0 ? -1 : 1, 0.15, 1);
//forceField->setParticleParameters(i, i%2 == 0 ? -1 : 1, 1.5, 1);
}
system->addForce(forceField);
OpenMMContext* context = new OpenMMContext( *system, *integrator, *platform );
// Set random positions for all the atoms.
vector<Vec3> positions(numParticles);
init_gen_rand(0);
for (int i = 0; i < numParticles; ++i){
positions[i] = Vec3(1.0*genrand_real2(), 1.0*genrand_real2(), 1.0*genrand_real2());
}
context->setPositions(positions);
return context;
}
/**---------------------------------------------------------------------------------------
Replacement of sorts for strtok() (static method) (Simbios)
Used to parse parameter file lines
Should be moved to Utilities file
@param lineBuffer string to tokenize
@param delimiter token delimter
@return number of args; if return value equals maxTokens, then more tokens than allocated
--------------------------------------------------------------------------------------- */
static char* localStrsep( char** lineBuffer, const char* delimiter ){
// ---------------------------------------------------------------------------------------
// static const std::string methodName = "\nTinkerParameterSet::strsep"
char *s;
const char *spanp;
int c, sc;
char *tok;
// ---------------------------------------------------------------------------------------
s = *lineBuffer;
if( s == NULL ){
return (NULL);
}
for( tok = s;; ){
c = *s++;
spanp = delimiter;
do {
if( (sc = *spanp++) == c ){
if( c == 0 ){
s = NULL;
} else {
s[-1] = 0;
}
*lineBuffer = s;
return( tok );
}
} while( sc != 0 );
}
}
static OpenMMContext* testObcForceFileSetup( std::string fileName, int brookContext, int* numParticles, FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testObcForceFileSetup";
const int bufferSize = 1024;
char buffer[bufferSize];
// ---------------------------------------------------------------------------------------
Platform* platform;
if( brookContext ){
platform = new BrookPlatform( 32, "cal", log );
} else {
platform = new ReferencePlatform();
}
LangevinIntegrator* integrator = new LangevinIntegrator(0, 0.1, 0.01);
FILE* readFile = fopen( fileName.c_str(), "r" );
if( log ){
if( !readFile ){
(void) fprintf( log, "\n%s File=%s not opened.", methodName.c_str(), fileName.c_str() );
(void) fflush( log );
return NULL;
} else {
(void) fprintf( log, "\n%s File=%s opened.", methodName.c_str(), fileName.c_str() );
(void) fflush( log );
}
}
// atom count
int lineCount = 0;
std::string delimiter = " ";
(void) fgets( buffer, bufferSize, readFile );
StringVector tokens;
tokenizeString( buffer, tokens, delimiter );
if( tokens.size() < 1 && log ){
std::stringstream message;
message << "\nProblem w/ line=" << lineCount << " <" << buffer << ">";
(void) fprintf( log, "\n%s", message.str().c_str() );
return NULL;
}
StringVectorI ii = tokens.begin();
int numberOfParticles = atoi( (*ii).c_str() );
if( log ){
(void) fprintf( log, "\n%s %d\n", methodName.c_str(), numberOfParticles );
}
*numParticles = numberOfParticles;
lineCount++;
System* system = new System( *numParticles, 0 );
GBSAOBCForce* forceField = new GBSAOBCForce(numberOfParticles);
vector<Vec3> positions(numberOfParticles);
int index = 0;
for (int i = 0; i < numberOfParticles; ++i){
(void) fgets( buffer, bufferSize, readFile );
StringVector tokens;
tokenizeString( buffer, tokens, delimiter );
if( tokens.size() < 8 && log ){
std::stringstream message;
message << "\nProblem w/ line=" << lineCount << " <" << buffer << ">";
(void) fprintf( log, "\n%s", message.str().c_str() );
return NULL;
}
StringVectorI ii = tokens.begin();
ii++;
float coordX = (float) atof( (*ii).c_str() ); ii++;
float coordY = (float) atof( (*ii).c_str() ); ii++;
float coordZ = (float) atof( (*ii).c_str() ); ii++;
float radius = (float) atof( (*ii).c_str() ); ii++;
float scalingFactor = (float) atof( (*ii).c_str() ); ii++;
float charge = (float) atof( (*ii).c_str() ); ii++;
float bornRadi = (float) atof( (*ii).c_str() ); ii++;
positions[index++] = Vec3( coordX, coordY, coordZ );
// charge radius scalingFactor
forceField->setParticleParameters( i, charge, radius, scalingFactor );
if( log ){
(void) fprintf( log, "%d [%.6f %.6f %.6f] q=%.6f rad=%.6f scl=%.6f bR=%.6f\n", i,
coordX, coordY, coordZ, charge, radius, scalingFactor, bornRadi );
}
lineCount++;
}
if( log ){
(void) fflush( log );
}
system->addForce(forceField);
OpenMMContext* context = new OpenMMContext( *system, *integrator, *platform );
// Set positions for all the atoms.
context->setPositions(positions);
return context;
}
void testObcForce( FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testObcForce";
static const int maxPrint = 10;
static int PrintOn = 0;
float epsilon = 1.0e-04f;
int totalErrors = 0;
int numParticles = 10;
// ---------------------------------------------------------------------------------------
PrintOn = log ? PrintOn : 0;
log = PrintOn ? log : NULL;
//OpenMMContext* context = testObcForceSetup( numParticles, 0, log );
//OpenMMContext* brookContext = testObcForceSetup( numParticles, 1, log );
OpenMMContext* context = testObcForceFileSetup( std::string( "ObcInfo.txt" ), 0, &numParticles, log );
//OpenMMContext* context = NULL;
OpenMMContext* brookContext = testObcForceFileSetup( std::string( "ObcInfo.txt" ), 1, &numParticles, log );
//OpenMMContext* brookContext = NULL;
vector<Vec3> forces;
if( context ){
State state = context->getState( State::Forces );
forces = state.getForces();
}
vector<Vec3> brookForces;
if( brookContext ){
State brookState = brookContext->getState( State::Forces );
brookForces = brookState.getForces();
}
if( PrintOn > 1 ){
(void) fprintf( log, "%s OBC forces [%s %s]\n", methodName.c_str(), (context?"Ref":""), (brookContext?"Brook":"") );
for( int ii = 0; ii < numParticles; ii++ ){
(void) fprintf( log, "%4d ", ii );
if( context && brookContext ){
double diff[3];
double rdiff[3];
int hit = 0;
for( int jj = 0; jj < 3; jj++ ){
diff[jj] = fabs( forces[ii][jj] - brookForces[ii][jj] );
if( forces[ii][jj] != 0.0 ){
rdiff[jj] = fabs( diff[jj]/forces[ii][jj] );
if( rdiff[jj] > 0.01 ){
hit++;
}
} else {
rdiff[jj] = diff[jj];
}
}
(void) fprintf( log, "diff[%8.3f %8.3f %8.3f] [%8.3f %8.3f %8.3f] ", rdiff[0], rdiff[1], rdiff[2], diff[0], diff[1], diff[2] );
if( hit ){
(void) fprintf( log, " XXX" );
}
}
if( context ){
(void) fprintf( log, "[%14.5e %14.5e %14.5e] ", forces[ii][0], forces[ii][1], forces[ii][2] );
}
if( brookContext ){
(void) fprintf( log, "[%14.5e %14.5e %14.5e]", brookForces[ii][0], brookForces[ii][1], brookForces[ii][2] );
}
(void) fprintf( log, "\n" );
}
(void) fflush( log );
}
double tolerance = 1.0e-03;
if( context && brookContext ){
for (int i = 0; i < numParticles; ++i) {
Vec3 f = forces[i];
Vec3 fBrook = brookForces[i];
ASSERT_EQUAL_VEC( f, fBrook, tolerance );
}
}
if( PrintOn ){
(void) fprintf( log, "testObcForce ok w/ tolerance=%.3e\n", tolerance );
(void) fflush( log );
}
}
void testObcSingleParticle( FILE* log ){
// ---------------------------------------------------------------------------------------
int PrintOn = 0;
static const std::string methodName = "testObcSingleParticle";
// ---------------------------------------------------------------------------------------
PrintOn = log ? PrintOn : 0;
BrookPlatform platform( 32, "cal", log );
//ReferencePlatform platform;
System system(1, 0);
system.setParticleMass(0, 2.0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBSAOBCForce* forceField = new GBSAOBCForce(1);
forceField->setParticleParameters(0, 0.5, 0.15, 1);
system.addForce(forceField);
OpenMMContext context(system, integrator, platform);
vector<Vec3> positions(1);
positions[0] = Vec3(0, 0, 0);
context.setPositions(positions);
State state = context.getState(State::Energy);
double bornRadius = 0.15-0.009; // dielectric offset
double eps0 = EPSILON0;
double bornEnergy = (-0.5*0.5/(8*PI_M*eps0))*(1.0/forceField->getSoluteDielectric()-1.0/forceField->getSolventDielectric())/bornRadius;
double extendedRadius = bornRadius+0.14; // probe radius
double nonpolarEnergy = CAL2JOULE*PI_M*0.0216*(10*extendedRadius)*(10*extendedRadius)*std::pow(0.15/bornRadius, 6.0); // Where did this formula come from? Just copied it from CpuImplicitSolvent.cpp
ASSERT_EQUAL_TOL((bornEnergy+nonpolarEnergy), state.getPotentialEnergy(), 0.01);
if( PrintOn ){
(void) fprintf( log, "%s ok\n", methodName.c_str() );
(void) fflush( log );
}
}
void testObcEConsistentForce( FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testObcEConsistentForce";
static int PrintOn = 0;
// ---------------------------------------------------------------------------------------
BrookPlatform platform( 32, "cal", log );
//ReferencePlatform platform;
const int numParticles = 10;
System system(numParticles, 0);
LangevinIntegrator integrator(0, 0.1, 0.01);
GBSAOBCForce* forceField = new GBSAOBCForce(numParticles);
for (int i = 0; i < numParticles; ++i)
forceField->setParticleParameters(i, i%2 == 0 ? -1 : 1, 0.15, 1);
system.addForce(forceField);
OpenMMContext context(system, integrator, platform);
// Set random positions for all the atoms.
vector<Vec3> positions(numParticles);
init_gen_rand(0);
for (int i = 0; i < numParticles; ++i)
positions[i] = Vec3(5.0*genrand_real2(), 5.0*genrand_real2(), 5.0*genrand_real2());
context.setPositions(positions);
State state = context.getState(State::Forces | State::Energy);
// Take a small step in the direction of the energy gradient.
double norm = 0.0;
for (int i = 0; i < numParticles; ++i) {
Vec3 f = state.getForces()[i];
norm += f[0]*f[0] + f[1]*f[1] + f[2]*f[2];
}
norm = std::sqrt(norm);
const double delta = 1e-3;
double step = delta/norm;
for (int i = 0; i < numParticles; ++i) {
Vec3 p = positions[i];
Vec3 f = state.getForces()[i];
positions[i] = Vec3(p[0]-f[0]*step, p[1]-f[1]*step, p[2]-f[2]*step);
}
context.setPositions(positions);
// See whether the potential energy changed by the expected amount.
State state2 = context.getState(State::Energy);
ASSERT_EQUAL_TOL(norm, (state2.getPotentialEnergy()-state.getPotentialEnergy())/delta, 0.01)
if( PrintOn ){
(void) fprintf( log, "%s ok %.8e %.8e %.8e %.8e\n", methodName.c_str(),
state2.getPotentialEnergy(), state.getPotentialEnergy(), norm,
(state2.getPotentialEnergy()-state.getPotentialEnergy())/delta ); (void) fflush( log );
}
}
int main( ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testBrookObcGbsa";
FILE* log = stdout;
// ---------------------------------------------------------------------------------------
(void) fflush( stdout );
(void) fflush( stderr );
try {
testObcForce( log );
testObcSingleParticle( log );
testObcEConsistentForce( log );
} catch( const exception& e ){
(void) fprintf( log, "Exception %s %.s\n", methodName.c_str(), e.what() ); (void) fflush( log );
return 1;
}
(void) fprintf( log, "\n%s done\n", methodName.c_str() ); (void) fflush( log );
return 0;
}
platforms/brook/tests/TestBrookNonbondedForce.cpp 0 → 100644
View file @ 8f1b8c6c
/* -------------------------------------------------------------------------- *
* 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 Stanford University and the Authors. *
* Authors: Mark Friedrichs *
* 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 Brook harmonic angle bond force/energy
*/
#include <vector>
#include "../../../tests/AssertionUtilities.h"
#include "BrookPlatform.h"
#include "OpenMMContext.h"
#include "NonbondedForce.h"
#include "HarmonicBondForce.h"
#include "System.h"
#include "LangevinIntegrator.h"
#define PI_M 3.141592653589
using namespace OpenMM;
using namespace std;
const double TOL = 1e-5;
void testBrookCoulomb( FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "Coulomb";
int PrintOn = 0;
int numberOfParticles = 2;
double mass = 2.0;
// ---------------------------------------------------------------------------------------
PrintOn = log ? PrintOn : 0;
if( PrintOn ){
(void) fprintf( log, "%s\n", methodName.c_str() ); (void) fflush( log );
}
BrookPlatform platform( 32, "cal", log );
System system( numberOfParticles, 0 );
LangevinIntegrator integrator( 0, 0.1, 0.01 );
// int index, double charge, double radius, double depth
NonbondedForce* forceField = new NonbondedForce( numberOfParticles, 0 );
forceField->setParticleParameters(0, 0.5, 1, 0);
forceField->setParticleParameters(1, -1.5, 1, 0);
system.addForce(forceField);
//(void) fprintf( log, "%s: Calling context\n", methodName.c_str() );
//(void) fflush( log );
OpenMMContext context(system, integrator, platform);
vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0);
context.setPositions(positions);
//(void) fprintf( log, "%s :Calling getState\n", methodName.c_str() );
//(void) fflush( log );
State state = context.getState( State::Forces | State::Energy );
const vector<Vec3>& forces = state.getForces();
if( PrintOn ){
(void) fprintf( log, "\nCoulomb forces\n");
for( int ii = 0; ii < numberOfParticles; ii++ ){
(void) fprintf( log, "%d [%.5e %.5e %.5e]\n", ii, forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
double force = 138.935485*(-0.75)/4.0;
ASSERT_EQUAL_VEC(Vec3(-force, 0, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(force, 0, 0), forces[1], TOL);
ASSERT_EQUAL_TOL(138.935485*(-0.75)/2.0, state.getPotentialEnergy(), TOL);
if( PrintOn ){
(void) fprintf( log, "Coulomb forces ok\n"); fflush( log );
}
// delete forceField;
}
void testBrookLJ( FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "LJ";
int PrintOn = 0;
int numberOfParticles = 2;
double mass = 2.0;
// ---------------------------------------------------------------------------------------
PrintOn = log ? PrintOn : 0;
if( PrintOn ){
(void) fprintf( log, "%s\n", methodName.c_str() ); (void) fflush( log );
}
BrookPlatform platform( 32, "cal", log );
// ReferencePlatform platform;
System system( numberOfParticles, 0 );
LangevinIntegrator integrator( 0, 0.1, 0.01 );
// int index, double charge, double radius, double depth
NonbondedForce* forceField = new NonbondedForce( numberOfParticles, 0 );
forceField->setParticleParameters(0, 0, 1.2, 1);
forceField->setParticleParameters(1, 0, 1.4, 2);
system.addForce(forceField);
//(void) fprintf( log, "%s: Calling context\n", methodName.c_str() );
//(void) fflush( log );
OpenMMContext context(system, integrator, platform);
vector<Vec3> positions(numberOfParticles);
positions[0] = Vec3(0, 0, 0);
positions[1] = Vec3(2, 0, 0);
context.setPositions(positions);
//(void) fprintf( log, "%s :Calling getState\n", methodName.c_str() );
//(void) fflush( log );
State state = context.getState( State::Forces | State::Energy );
const vector<Vec3>& forces = state.getForces();
if( PrintOn ){
(void) fprintf( log, "LJ forces\n");
for( int ii = 0; ii < numberOfParticles; ii++ ){
(void) fprintf( log, "%d [%.5e %.5e %.5e]\n", ii, forces[ii][0], forces[ii][1], forces[ii][2] );
}
(void) fflush( log );
}
double x = 1.3/2.0;
double eps = sqrt( 2.0 );
double force = 4.0*eps*(12*std::pow(x, 12.0)-6*std::pow(x, 6.0))/2.0;
ASSERT_EQUAL_VEC(Vec3(-force, 0, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(force, 0, 0), forces[1], TOL);
ASSERT_EQUAL_TOL(4.0*eps*(std::pow(x, 12.0)-std::pow(x, 6.0)), state.getPotentialEnergy(), TOL);
if( PrintOn ){
(void) fprintf( log, "LJ forces ok\n"); fflush( log );
}
}
void testBrookExclusionsAnd14( FILE* log ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "ExclusionsAnd14";
int numberOfParticles = 5;
int PrintOn = 0;
double mass = 2.0;
// ---------------------------------------------------------------------------------------
PrintOn = log ? PrintOn : 0;
if( PrintOn ){
(void) fprintf( log, "%s\n", methodName.c_str() ); (void) fflush( log );
}
BrookPlatform platform( 32, "cpu", log );
//ReferencePlatform platform;
System system( numberOfParticles, 0 );
LangevinIntegrator integrator( 0, 0.1, 0.01 );
// int index, double charge, double radius, double depth
HarmonicBondForce* bonds = new HarmonicBondForce(4);
bonds->setBondParameters(0, 0, 1, 1, 0);
bonds->setBondParameters(1, 1, 2, 1, 0);
bonds->setBondParameters(2, 2, 3, 1, 0);
bonds->setBondParameters(3, 3, 4, 1, 0);
system.addForce(bonds);
NonbondedForce* nonbonded = new NonbondedForce( numberOfParticles, 2);
system.addForce(nonbonded);
//(void) fprintf( log, "%s: Calling context\n", methodName.c_str() );
//(void) fflush( log );
OpenMMContext context(system, integrator, platform);
vector<Vec3> positions(numberOfParticles);
const double r = 1.0;
positions[0] = Vec3(0, 0, 0);
for( int ii = 1; ii < numberOfParticles; ii++ ){
positions[ii] = Vec3(r, 0, 0);
}
for( int ii = 1; ii < numberOfParticles; ii++ ){
// Test LJ forces
vector<Vec3> positions(5);
const double r = 1.0;
for (int j = 0; j < 5; ++j) {
nonbonded->setParticleParameters(j, 0, 1.5, 0);
positions[j] = Vec3(0, j, 0);
}
nonbonded->setParticleParameters(0, 0, 1.5, 1);
nonbonded->setParticleParameters(ii, 0, 1.5, 1);
nonbonded->setNonbonded14Parameters(0, 0, 3, 0, 1.5, ii == 3 ? 0.5 : 0.0);
nonbonded->setNonbonded14Parameters(1, 1, 4, 0, 1.5, 0.0);
positions[ii] = Vec3(r, 0, 0);
context.reinitialize();
context.setPositions(positions);
State state = context.getState( State::Forces | State::Energy );
const vector<Vec3>& forces = state.getForces();
double x = 1.5/r;
double eps = 1.0;
double force = 4.0*eps*(12*std::pow(x, 12.0)-6*std::pow(x, 6.0))/r;
double energy = 4.0*eps*(std::pow(x, 12.0)-std::pow(x, 6.0));
if( ii == 3 ){
force *= 0.5;
energy *= 0.5;
}
if( ii < 3 ){
force = 0;
energy = 0;
}
if( PrintOn ){
(void) fprintf( log, "14 LJ forces ii=%d F=%.6e\n", ii, force );
for( int jj = 0; jj < numberOfParticles; jj++ ){
(void) fprintf( log, "%d [%.5e %.5e %.5e]\n", jj, forces[jj][0], forces[jj][1], forces[jj][2] );
}
(void) fflush( log );
}
ASSERT_EQUAL_VEC(Vec3(-force, 0, 0), forces[0], TOL);
ASSERT_EQUAL_VEC(Vec3(force, 0, 0), forces[ii], TOL);
if( PrintOn ){
(void) fprintf( log, "14 LJ forces ok for index=%d\n\n", ii );
(void) fflush( log );
}
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), TOL);
// Test Coulomb forces
nonbonded->setParticleParameters( 0, 2, 1.5, 0 );
nonbonded->setParticleParameters( ii, 2, 1.5, 0 );
nonbonded->setNonbonded14Parameters( 0, 0, 3, ii == 3 ? 4/1.2 : 0, 1.5, 0 );
nonbonded->setNonbonded14Parameters( 1, 1, 4, 0, 1.5, 0 );
context.reinitialize();
context.setPositions(positions);
state = context.getState( State::Forces | State::Energy );
const vector<Vec3>& forces2 = state.getForces();
force = 138.935485*4/(r*r);
energy = 138.935485*4/r;
if( ii == 3 ){
force /= 1.2;
energy /= 1.2;
}
if( ii < 3 ){
force = 0;
energy = 0;
}
if( PrintOn ){
(void) fprintf( log, "14 Coulomb forces ii=%d F=%.6e\n", ii, force );
for( int jj = 0; jj < numberOfParticles; jj++ ){
(void) fprintf( log, "%d [%.5e %.5e %.5e]\n", jj, forces2[jj][0], forces2[jj][1], forces2[jj][2] );
}
(void) fflush( log );
}
ASSERT_EQUAL_VEC(Vec3(-force, 0, 0), forces2[0], TOL);
ASSERT_EQUAL_VEC(Vec3(force, 0, 0), forces2[ii], TOL);
if( PrintOn ){
(void) fprintf( log, "14 Coulomb forces ok for index=%d\n\n", ii );
(void) fflush( log );
}
ASSERT_EQUAL_TOL(energy, state.getPotentialEnergy(), TOL);
}
if( PrintOn ){
(void) fprintf( log, "ExclusionsAnd14 ok\n"); fflush( log );
}
}
int main( ){
// ---------------------------------------------------------------------------------------
static const std::string methodName = "testBrookNonBonded";
FILE* log = stdout;
// ---------------------------------------------------------------------------------------
(void) fflush( stdout );
(void) fflush( stderr );
try {
testBrookCoulomb( log );
testBrookLJ( log );
testBrookExclusionsAnd14( log );
} catch( const exception& e ){
(void) fprintf( log, "Exception %s %.s\n", methodName.c_str(), e.what() ); (void) fflush( log );
return 1;
}
(void) fprintf( log, "\n%s done\n", methodName.c_str() ); (void) fflush( log );
return 0;
}
platforms/brook/tests/TestBrookStream.cpp deleted 100644 → 0
View file @ cfb9c98a
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