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 726 of file colvarproxy_namd.C.

00726                  {
00727   e_pdb_none,
00728   e_pdb_occ,
00729   e_pdb_beta,
00730   e_pdb_x,
00731   e_pdb_y,
00732   e_pdb_z,
00733   e_pdb_ntot
00734 };


Function Documentation

e_pdb_field pdb_field_str2enum ( std::string const &  pdb_field_str  ) 

Definition at line 737 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().

00738 {
00739   e_pdb_field pdb_field = e_pdb_none;
00740 
00741   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00742       colvarparse::to_lower_cppstr("O")) {
00743     pdb_field = e_pdb_occ;
00744   }
00745 
00746   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00747       colvarparse::to_lower_cppstr("B")) {
00748     pdb_field = e_pdb_beta;
00749   }
00750 
00751   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00752       colvarparse::to_lower_cppstr("X")) {
00753     pdb_field = e_pdb_x;
00754   }
00755 
00756   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00757       colvarparse::to_lower_cppstr("Y")) {
00758     pdb_field = e_pdb_y;
00759   }
00760 
00761   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00762       colvarparse::to_lower_cppstr("Z")) {
00763     pdb_field = e_pdb_z;
00764   }
00765 
00766   if (pdb_field == e_pdb_none) {
00767     cvm::error("Error: unsupported PDB field, \""+
00768                pdb_field_str+"\".\n", INPUT_ERROR);
00769   }
00770 
00771   return pdb_field;
00772 }


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