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 "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

enum e_pdb_field

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 693 of file colvarproxy_namd.C.

00693                  {
00694   e_pdb_none,
00695   e_pdb_occ,
00696   e_pdb_beta,
00697   e_pdb_x,
00698   e_pdb_y,
00699   e_pdb_z,
00700   e_pdb_ntot
00701 };


Function Documentation

e_pdb_field pdb_field_str2enum ( std::string const &  pdb_field_str  ) 

Definition at line 704 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().

00705 {
00706   e_pdb_field pdb_field = e_pdb_none;
00707 
00708   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00709       colvarparse::to_lower_cppstr("O")) {
00710     pdb_field = e_pdb_occ;
00711   }
00712 
00713   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00714       colvarparse::to_lower_cppstr("B")) {
00715     pdb_field = e_pdb_beta;
00716   }
00717 
00718   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00719       colvarparse::to_lower_cppstr("X")) {
00720     pdb_field = e_pdb_x;
00721   }
00722 
00723   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00724       colvarparse::to_lower_cppstr("Y")) {
00725     pdb_field = e_pdb_y;
00726   }
00727 
00728   if (colvarparse::to_lower_cppstr(pdb_field_str) ==
00729       colvarparse::to_lower_cppstr("Z")) {
00730     pdb_field = e_pdb_z;
00731   }
00732 
00733   if (pdb_field == e_pdb_none) {
00734     cvm::error("Error: unsupported PDB field, \""+
00735                pdb_field_str+"\".\n", INPUT_ERROR);
00736   }
00737 
00738   return pdb_field;
00739 }


Generated on Thu Jun 21 01:17:17 2018 for NAMD by  doxygen 1.4.7