Exemplo n.º 1
0
void ReferenceAtoms::printAtoms( OFile& ofile, const double& lunits ) const {
  plumed_assert( indices.size()==reference_atoms.size() && align.size()==reference_atoms.size() && displace.size()==reference_atoms.size() );
  for(unsigned i=0;i<reference_atoms.size();++i){
      ofile.printf("ATOM  %4d  X    RES  %4u  %8.3f%8.3f%8.3f%6.2f%6.2f\n",
        indices[i].serial(), i, 
        lunits*reference_atoms[i][0], lunits*reference_atoms[i][1], lunits*reference_atoms[i][2],
        align[i], displace[i] );
  }
}
Exemplo n.º 2
0
void PointWiseMapping::print( const std::string& method, const double & time, OFile& afile, const std::string& fmt ){
  std::string descr2, descr="DESCRIPTION: results from %s analysis performed at time " + fmt +"\n";
  afile.printf(descr.c_str(), method.c_str(), time );
  if(fmt.find("-")!=std::string::npos){
     descr="REMARK WEIGHT=" + fmt + " %s=" + fmt + " "; descr2="%s=" + fmt;
  } else {
     // This ensures numbers are left justified (i.e. next to the equals sign
     std::size_t psign=fmt.find("%");
     plumed_assert( psign!=std::string::npos );
     descr="REMARK WEIGHT=%-" + fmt.substr(psign+1) + " %s=%-" + fmt.substr(psign+1) + " "; 
     descr2="%s=%-" + fmt.substr(psign+1);
  }
  for(unsigned i=0;i<frames.size();++i){
      afile.printf(descr.c_str(), frames[i]->getWeight(), property[0].c_str(), low_dim[i][0] );
      for(unsigned j=1;j<property.size();++j) afile.printf(descr2.c_str(), property[j].c_str(), low_dim[i][j]);
      afile.printf("\n"); 
      frames[i]->print( afile, fmt );
  }
}