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

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 800 of file colvarproxy_namd.C.

                 {
  e_pdb_none,
  e_pdb_occ,
  e_pdb_beta,
  e_pdb_x,
  e_pdb_y,
  e_pdb_z,
  e_pdb_ntot
};

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().

{
  e_pdb_field pdb_field = e_pdb_none;

  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
      colvarparse::to_lower_cppstr("O")) {
    pdb_field = e_pdb_occ;
  }

  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
      colvarparse::to_lower_cppstr("B")) {
    pdb_field = e_pdb_beta;
  }

  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
      colvarparse::to_lower_cppstr("X")) {
    pdb_field = e_pdb_x;
  }

  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
      colvarparse::to_lower_cppstr("Y")) {
    pdb_field = e_pdb_y;
  }

  if (colvarparse::to_lower_cppstr(pdb_field_str) ==
      colvarparse::to_lower_cppstr("Z")) {
    pdb_field = e_pdb_z;
  }

  if (pdb_field == e_pdb_none) {
    cvm::error("Error: unsupported PDB field, \""+
               pdb_field_str+"\".\n", INPUT_ERROR);
  }

  return pdb_field;
}