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AtomRep.h

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/***************************************************************************
 *cr                                                                       
 *cr            (C) Copyright 1995-2019 The Board of Trustees of the           
 *cr                        University of Illinois                       
 *cr                         All Rights Reserved                        
 *cr                                                                   
 ***************************************************************************/

/***************************************************************************
 * RCS INFORMATION:
 *
 *      $RCSfile: AtomRep.h,v $
 *      $Author: johns $        $Locker:  $                $State: Exp $
 *      $Revision: 1.74 $      $Date: 2019/01/17 21:20:58 $
 *
 ***************************************************************************
 * DESCRIPTION:
 * 
 * Parse and maintain the data for how a molecule should be represented.
 *
 ***************************************************************************/
#ifndef ATOMREP_H
#define ATOMREP_H

// default atom representation, and max cmd string size
#define DEFAULT_ATOMREP         AtomRep::LINES
#define MAX_ATOMREP_CMD         255
#define MAX_ATOMREP_DATA        15

class AtomRep {
public:
  // enumeration of all of the methods for representing molecules
  // XXX note that these MUST be ordered exactly the same way that
  //     they are ordered in AtomRep.C, and in the graphics forms.
  enum RepMethod { LINES, BONDS, DYNAMICBONDS, HBONDS,
                   POINTS, VDW, CPK, LICORICE, 
#ifdef VMDPOLYHEDRA
                   POLYHEDRA,
#endif
                   TRACE, TUBE, RIBBONS, 
                   NEWRIBBONS, STRUCTURE, NEWCARTOON, 
#ifdef VMDWITHCARBS
                   RINGS_PAPERCHAIN, RINGS_TWISTER,
#endif
#ifdef VMDQUICKSURF
                   QUICKSURF,
#endif
#ifdef VMDMSMS
                   MSMS, 
#endif
#ifdef VMDNANOSHAPER
                   NANOSHAPER, 
#endif
#ifdef VMDSURF
                   SURF,
#endif
                   VOLSLICE, ISOSURFACE,
                   FIELDLINES,
                   ORBITAL,
                   BEADS,
                   DOTTED, SOLVENT,
#ifdef VMDLATTICECUBES
                   LATTICECUBES,
#endif
                   TOTAL };

  enum RepDataNames { SPHERERAD, BONDRAD, SPHERERES, BONDRES, LINETHICKNESS, ISOSTEPSIZE, ISOLINETHICKNESS, WAVEFNCTYPE, WAVEFNCSPIN, WAVEFNCEXCITATION, GRIDSPACING, FIELDLINESTYLE, FIELDLINEDELTA, FIELDLINESEEDUSEGRID };

  char cmdStr[MAX_ATOMREP_CMD + 1];

private:
  int repMethod;
  float repDataStorage[TOTAL][MAX_ATOMREP_DATA];
  float *repData;

  int parse_cmd(const char *);

public:
  AtomRep(void);
  AtomRep(AtomRep &ar) { *this = ar; }
  ~AtomRep(void);
  
  AtomRep& operator=(const AtomRep &);

  int change(const char *newcmd) { return parse_cmd(newcmd); }

  //
  // info about current settings
  //

  int method(void) { return repMethod; }
  
  bool is_volumetric(void) { 
    if (repMethod == VOLSLICE || repMethod == ISOSURFACE || repMethod == FIELDLINES)
      return true; 
    return false; 
  }

  bool is_orbital(void) {
    if (repMethod == ORBITAL) 
      return true; 
    return false; 
  }

  float get_data(int n) { return repData[n]; }
};


//
// global structures and variables defining the data each rep requires
//

// The following structure is used to define how each individual data
// value is used by each rep style.  Each style uses a number of different
// data items to define that rep; this structure defines the type and range
// of values allowed for those items.
// Each AtomRep has storage for 5 optional data values.
// The order they are specified is defined by each rep style.

typedef struct {
  int index;                 
  float defValue;            
} AtomRepDataInfo;

typedef struct {
  const char *name;          
  int numdata;               
  AtomRepDataInfo repdata[MAX_ATOMREP_DATA];  // info about each data value
} AtomRepParamStruct;


// array with definition of data for each rep
extern const AtomRepParamStruct AtomRepInfo[AtomRep::TOTAL];


#endif

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