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AtomSel.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: AtomSel.h,v $
 *      $Author: johns $        $Locker:  $                $State: Exp $
 *      $Revision: 1.62 $      $Date: 2022/01/21 08:10:53 $
 *
 ***************************************************************************
 * DESCRIPTION:
 * 
 * Parse and maintain the data for selecting atoms.
 *
 ***************************************************************************/
#ifndef ATOMSEL_H
#define ATOMSEL_H

class MoleculeList;
class DrawMolecule;
class ParseTree;
class SymbolTable;
class Timestep;
class VMDApp;

extern void atomSelParser_init(SymbolTable *);

struct atomsel_ctxt {
  SymbolTable *table;
  DrawMolecule *atom_sel_mol;
  int which_frame;
  const char *singleword;
  atomsel_ctxt(SymbolTable *s, DrawMolecule *d, int frame, const char *word)
  : table(s), atom_sel_mol(d), which_frame(frame), singleword(word) {}
};
 
class AtomSel {
private:
  VMDApp *app;                     
  ParseTree *tree;                 

  // prevent use of these methods.
  AtomSel& operator=(const AtomSel &) { return *this; }
//  AtomSel(AtomSel &) : ID(-1) {}
  const int ID;                    
  SymbolTable *table;              

public:
  char *cmdStr;                    
  int molid() const { return ID; } 
  int *on;                         
  unsigned int *on256;             
  int num_atoms;                   
  int num_atoms256;                
  int selected;                    
  int firstsel;                    
  int lastsel;                     
 
  enum {TS_LAST = -2, TS_NOW = -1};
  int which_frame;
  int do_update;

  AtomSel(VMDApp *vmdapp, SymbolTable *, int mymolid);
  ~AtomSel();

  enum {NO_PARSE = -1, NO_EVAL=-2, PARSE_SUCCESS = 0};
  
  int change(const char *newcmd, /* const */ DrawMolecule *);

  float *coordinates(MoleculeList *) const;

  Timestep *timestep(MoleculeList *) const;

  static int get_frame_value(const char *s, int *val);


#if 0 && (__cplusplus >= 201103L)
  template <typename F>
  int for_selected_lambda(F function) const {
    // eliminate branching when either all atoms are selected or when
    // we have a contiguous segment of selected atoms
    if ((selected == num_atoms) || ((lastsel-firstsel+1) == selected)) {
      for (int i=firstsel; i<=lastsel; i++) {
        function(i); // call lambda expression with selected atom
      }
#if 1
    } else if (on256 != NULL) {
      int firstblk = firstsel >> 8;
      int lastblk = lastsel >> 8;
      for (int blk=firstblk; blk<=lastblk; blk++) {
#if 0
        // loop and test all of the atoms in block[blk]
        int blkstart = blk << 8;
        int firstatom = ((on256[blk] >>  8) & 0xFF) + blkstart;
        int lastatom  = ((on256[blk] >> 16) & 0xFF) + blkstart;
        int blkcount  = (on256[blk] & 0xFF);

        // eliminate branching when either all atoms are selected or when
        // we have a contiguous segment of selected atoms
        if (blkcount == 256 || ((lastatom-firstatom+1) == blkcount)) {
          for (int i=firstatom; i<=lastatom; i++) {
            function(i); // call lambda expression with selected atom
          }
        } else {
          for (int i=firstatom; i<=lastatom; i++) {
            if (on[i]) {
              function(i); // call lambda expression with selected atom
            }
          }
        }
#else
        // loop and test all of the atoms in block[blk]
        int firstatom = blk << 8;
        int lastatom = ((blk+1) << 8) - 1;
        for (int i=firstatom; i<=lastatom; i++) {
          if (on[i]) {
            function(i); // call lambda expression with selected atom
          }
        }
#endif
      }
#endif
    } else {
      for (int i=firstsel; i<=lastsel; i++) {
        if (on[i]) {
          function(i); // call lambda expression with selected atom
        }
      }
    }

    return selected;
  }
#endif  


};

int atomsel_custom_singleword(void *v, int num, int *flgs);

#endif

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