void GeometryShaderManager::Init()
{
memset(&constants, 0, sizeof(constants));
// Init any intial constants which aren't zero when bpmem is zero.
SetViewportChanged();
SetProjectionChanged();
dirty = true;
}
void GeometryShaderManager::Dirty()
{
SetViewportChanged();
SetProjectionChanged();
SetLinePtWidthChanged();
for (int i = 0; i < 8; i++)
SetTexCoordChanged(i);
dirty = true;
}
/* Save before integration for DiagonalizeMinimize and add test to make
sure its not done twice */
bool Integrator::DoStep() {
//context->updateContextState();
if( eigenvectors.size() == 0 || stepsSinceDiagonalize % mParameters.rediagFreq == 0 ) {
DiagonalizeMinimize();
}
stepsSinceDiagonalize++;
mMetropolisPE = context->calcForcesAndEnergy( true, true );
IntegrateStep();
SetProjectionChanged( false );
if( !minimize( mParameters.MaximumMinimizationIterations ) ) {
if( mParameters.ShouldForceRediagOnMinFail ) {
if( mParameters.ShouldProtoMolDiagonalize ) {
return false;
} else {
DiagonalizeMinimize();
}
}
}
//((StepKernel &)( kernel.getImpl() )).updateState( *context );
TimeAndCounterStep();
return true;
}
void Integrator::Minimize( const unsigned int max, unsigned int &simpleSteps, unsigned int &quadraticSteps ) {
const double eigStore = maxEigenvalue;
if( !mParameters.ShouldProtoMolDiagonalize && eigenvectors.size() == 0 ) {
computeProjectionVectors();
}
SaveStep();
double initialPE = context->calcForcesAndEnergy( true, true );
( ( StepKernel & )( kernel.getImpl() ) ).setOldPositions();
//context->getPositions(oldPos); // I need to get old positions here
simpleSteps = 0;
quadraticSteps = 0;
for( unsigned int i = 0; i < max; i++ ) {
SetProjectionChanged( false );
if( initialPE < mMetropolisPE ) {
break;
}
const double prob = exp(-( 1.0 / ( BOLTZ * temperature )) * ( initialPE - mMetropolisPE ));
if( SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() < prob ) {
break;
}
simpleSteps++;
double currentPE = LinearMinimize( initialPE );
if( mParameters.isAlwaysQuadratic || currentPE > initialPE ) {
quadraticSteps++;
double lambda = 0.0;
currentPE = QuadraticMinimize( currentPE, lambda );
if( currentPE > initialPE ) {
std::cout << "Quadratic Minimization Failed Energy Test [" << currentPE << ", " << initialPE << "] - Forcing Rediagonalization" << std::endl;
if( !mParameters.ShouldProtoMolDiagonalize ) computeProjectionVectors();
break;
} else {
if( mParameters.ShouldForceRediagOnQuadraticLambda && lambda < 1.0 / maxEigenvalue ) {
std::cout << "Quadratic Minimization Failed Lambda Test [" << lambda << ", " << 1.0 / maxEigenvalue << "] - Forcing Rediagonalization" << std::endl;
if( !mParameters.ShouldProtoMolDiagonalize ) computeProjectionVectors();
break;
}
}
}
if( mParameters.ShouldUseMetropolisMinimization ) {
if( currentPE < mMetropolisPE ) {
break;
}
const double prob = exp(-( 1.0 / ( BOLTZ * temperature )) * ( currentPE - mMetropolisPE ));
if( SimTKOpenMMUtilities::getUniformlyDistributedRandomNumber() < prob ) {
break;
}
} else {
const double diff = initialPE - currentPE;
if( diff < getMinimumLimit() && diff >= 0.0 ) {
break;
}
if( diff > 0.0 ) {
SaveStep();
initialPE = currentPE;
} else {
RevertStep();
context->calcForcesAndEnergy( true, false );
maxEigenvalue *= 2;
}
}
}
mSimpleMinimizations += simpleSteps;
mQuadraticMinimizations += quadraticSteps;
maxEigenvalue = eigStore;
}