C++ (Cpp) getReferenceArgument示例

示例#1

文件： DotProductDistance.cpp 项目： BingqingCheng/plumed2

double DotProductDistance::calculateArgumentDistance( const std::vector<Value*> & vals, const std::vector<double>& arg,
    ReferenceValuePack& myder, const bool& squared ) const {
  double dot=0.0;
  for (unsigned long i=0; i<vals.size(); ++i) dot+=getReferenceArgument(i)*arg[i];
  for (unsigned long i=0; i<vals.size(); ++i) myder.setArgumentDerivatives( i, -getReferenceArgument(i)/dot );
  return -log(dot);
}

示例#2

文件： DotProductDistance.cpp 项目： yongwangCPH/plumed2

double DotProductDistance::calc( const std::vector<Value*>& vals, const std::vector<double>& arg, const bool& squared ){
  double dot=0.0; 
  for (unsigned long i=0; i<vals.size(); ++i) dot+=getReferenceArgument(i)*arg[i];
  return -log(dot);
}

示例#3

文件： Direction.cpp 项目： JFDama/plumed2

void Direction::extractArgumentDisplacement( const std::vector<Value*>& vals, const std::vector<double>& arg, std::vector<double>& dirout ) const {
  for(unsigned i=0; i<getNumberOfReferenceArguments(); ++i) dirout[i]=getReferenceArgument(i);
}

示例#4

文件： Direction.cpp 项目： GaganDhanoa/plumed2

double Direction::calc( const std::vector<Vector>& pos, const Pbc& pbc, const std::vector<Value*>& vals, const std::vector<double>& args, 
                        ReferenceValuePack& myder, const bool& squared ) const {
  plumed_assert( squared );
  for(unsigned i=0;i<getNumberOfReferenceArguments();++i) myder.addArgumentDerivatives( i, -2.*getReferenceArgument(i) );
  for(unsigned i=0;i<getNumberOfAtoms();++i) myder.getAtomsDisplacementVector()[i]=getReferencePosition(i);
  
  return 0.0;
}