colvarproxy_namd.C File Reference

#include <errno.h>
#include "common.h"
#include "fstream_namd.h"
#include "BackEnd.h"
#include "InfoStream.h"
#include "Node.h"
#include "Molecule.h"
#include "PDB.h"
#include "PDBData.h"
#include "ReductionMgr.h"
#include "ScriptTcl.h"
#include <tcl.h>
#include "converse.h"
#include "DataExchanger.h"
#include "colvarmodule.h"
#include "colvaratoms.h"
#include "colvarproxy.h"
#include "colvarproxy_namd.h"
#include "colvarscript.h"

Go to the source code of this file.

Enumerations

enum  e_pdb_field {
  e_pdb_none, e_pdb_occ, e_pdb_beta, e_pdb_x,
  e_pdb_y, e_pdb_z, e_pdb_ntot
}

Functions

e_pdb_field pdb_field_str2enum (std::string const &pdb_field_str)

Enumeration Type Documentation

Enumerator:
e_pdb_none 
e_pdb_occ 
e_pdb_beta 
e_pdb_x 
e_pdb_y 
e_pdb_z 
e_pdb_ntot 

Definition at line 800 of file colvarproxy_namd.C.

00800                  {
00801   e_pdb_none,
00802   e_pdb_occ,
00803   e_pdb_beta,
00804   e_pdb_x,
00805   e_pdb_y,
00806   e_pdb_z,
00807   e_pdb_ntot
00808 };


Function Documentation

e_pdb_field pdb_field_str2enum ( std::string const &  pdb_field_str  ) 

Definition at line 811 of file colvarproxy_namd.C.

References e_pdb_beta, e_pdb_none, e_pdb_occ, e_pdb_x, e_pdb_y, and e_pdb_z.

Referenced by colvarproxy_namd::load_atoms(), and colvarproxy_namd::load_coords().

00812 {
00813   e_pdb_field pdb_field = e_pdb_none;
00814 
00815   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00816       colvarparse::to_lower_cppstr("O")) {
00817     pdb_field = e_pdb_occ;
00818   }
00819 
00820   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00821       colvarparse::to_lower_cppstr("B")) {
00822     pdb_field = e_pdb_beta;
00823   }
00824 
00825   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00826       colvarparse::to_lower_cppstr("X")) {
00827     pdb_field = e_pdb_x;
00828   }
00829 
00830   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00831       colvarparse::to_lower_cppstr("Y")) {
00832     pdb_field = e_pdb_y;
00833   }
00834 
00835   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00836       colvarparse::to_lower_cppstr("Z")) {
00837     pdb_field = e_pdb_z;
00838   }
00839 
00840   if (pdb_field == e_pdb_none) {
00841     cvm::error("Error: unsupported PDB field, \""+
00842                pdb_field_str+"\".\n", INPUT_ERROR);
00843   }
00844 
00845   return pdb_field;
00846 }


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