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GeometryMol.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: GeometryMol.h,v $
 *      $Author: johns $        $Locker:  $                $State: Exp $
 *      $Revision: 1.34 $      $Date: 2019/01/17 21:20:59 $
 *
 ***************************************************************************
 * DESCRIPTION:
 *
 * Base class for all Geometry objects which measure information about
 * atoms in a molecule.  A molecule Geometry monitor is assumed to operate
 * on N atoms, and be able to calculate a single floating-point value for
 * those atoms.  (i.e. the angle formed by three atoms in space)
 *
 ***************************************************************************/
#ifndef GEOMETRYMOL_H
#define GEOMETRYMOL_H

class MoleculeList;
class Molecule;
class VMDDisplayList;
class CommandQueue;

#include "Displayable.h"
#include "ResizeArray.h"
#include "utilities.h"
#include "JString.h"

class GeometryMonitor;

class GeometryMol : public Displayable {
public:
  int items(void) { return numItems; }

  int com_index(int i) {
    return comIndex[i];
  }

  int obj_index(int i) {
    return objIndex[i];
  }
  
  float value(void) { return geomValue; }

  int has_value(void) { return hasValue; }

  virtual float calculate(void) { return 0.0; }
  
  virtual void set_pick(void) { }

protected:
  MoleculeList *molList;
  CommandQueue *cmdqueue;

  int numItems;       
  int *objIndex;      
  int *comIndex;      
  int *cellIndex;     
  float geomValue;    
  int hasValue;       
  float valuePos[3];  
  char *gmName;       
  char *uniquegmName; 

  //
  // protected functions
  //

  void geom_set_name(void);

  void sort_items(void);

  Molecule *check_mol(int m, int a);

  Molecule *transformed_atom_coord(int ind, float *);
  
  Molecule *normal_atom_coord(int ind, float *);

  void display_line(float *, float *, VMDDisplayList *);

  void display_string(const char *, VMDDisplayList *);

  void atom_full_name(char *buf, Molecule *mol, int ind) ;
  void atom_short_name(char *buf, Molecule *mol, int ind) ;
  void atom_formatted_name(JString &str, Molecule *mol, int ind);

  void set_pick_selection(int, int, int*);
  void set_pick_selection();
  void set_pick_value(double);

public:
  GeometryMol(int, int *, int *, const int *cells, MoleculeList *mlist, 
      CommandQueue *, Displayable *);

  virtual ~GeometryMol(void);
  
  const char *name(void);

  const char *unique_name(void);

  int ok(void);

  int calculate_all(ResizeArray<float> &);

  void update() { create_cmd_list(); }

  void set_color(int c) { my_color = c; update(); }

  void set_text_size(float size) { my_text_size = size; update(); }

  void set_text_thickness(float thick) { my_text_thickness = thick; update(); }

  const float *text_offset() const { return my_text_offset; }

  void set_text_offset(const float offset[2]) {
    my_text_offset[0] = offset[0];
    my_text_offset[1] = offset[1];
    update();
  }


  const char *text_format() const { return (const char *)my_text_format; }
  void set_text_format(const char *aFormat) {
    my_text_format = aFormat;
    update();
  }
  
protected:
  virtual void create_cmd_list() = 0;
  ResizeArray<GeometryMonitor *> monitors;
  int my_color;

private:
  float my_text_size;
  float my_text_thickness;
  float my_text_offset[2];
  JString my_text_format;
};

#endif

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