PMF.h

/***********************************************************************
 * The rDock program was developed from 1998 - 2006 by the software team
 * at RiboTargets (subsequently Vernalis (R&D) Ltd).
 * In 2006, the software was licensed to the University of York for
 * maintenance and distribution.
 * In 2012, Vernalis and the University of York agreed to release the
 * program as Open Source software.
 * This version is licensed under GNU-LGPL version 3.0 with support from
 * the University of Barcelona.
 * http://rdock.sourceforge.net/
 ***********************************************************************/
 
#ifndef _RBTPMF_H_
#define _RBTPMF_H_
 
// #include <vector>        // STL vector
#include <string>
 
namespace rxdock {
 
typedef struct {
  float distance;
  float density;
} PMFValue;
 
typedef enum {
  CF = 1,
  CP,
  cF,
  cP,
  C3,
  CW,
  CO,
  CN,
  C0,
  NC, // 10
  NP,
  NA,
  ND,
  NR,
  N0,
  NS,
  OC,
  OA,
  OE,
  OR, // 20
  OS,
  OD,
  OW,
  P,
  SA,
  SD,
  HL,
  HH,
  Zn,
  CL, // 30
  Mn,
  Mg,
  F,
  Fe,
  Br,
  V,
  PMF_UNDEFINED
} PMFType;
 
typedef PMFType PMFType;
 
std::string PMFType2Str(PMFType aType);
PMFType PMFStr2Type(std::string anStr);
 
} // namespace rxdock
 
#endif // _RBTPMF_H_