src/ngmx/manager.h

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29
  30 #ifndef _manager_h
  31 #define _manager_h
  32
  33 static char *SRCID_manager_h = "$Id$";
  34
  35 #include <stdio.h>
  36 #include "typedefs.h"
  37 #include "x11.h"
  38 #include "xutil.h"
  39 #include "3dview.h"
  40 #include "nleg.h"
  41 #include "buttons.h"
  42
  43 /* Some window sizes */
  44 #define EWIDTH          200
  45 #define EHEIGHT           0
  46 #define LDHEIGHT          0
  47 #define LEGHEIGHT        60
  48
  49 typedef enum { eOSingle, eOBond, eOHBond, eONR } eObject;
  50
  51 typedef enum { eVNormal, eVSpecial, eVHidden, evNR } eVisible;
  52
  53 enum { eBThin, eBFat, eBVeryFat, eBSpheres, eBNR };
  54
  55 typedef struct {
  56   t_windata wd;                 /* Mol window structure                 */
  57   bool      bShowHydrogen;      /* Show Hydrogens?                      */
  58   int       bond_type;          /* Show one of the above bondtypes      */
  59   bool      bBoxSelect;         /* Show Box?                            */
  60 } t_molwin;
  61
  62 typedef struct {
  63   eObject       eO;             /* The type of object                   */
  64   eVisible      eV;             /* Visibility status of the object      */
  65   unsigned long         color;          /* The color (only when eV==evSpecial)  */
  66   atom_id       ai,aj;          /* The atom_id for i (and j if bond)    */
  67   real          z;              /* The Z-coordinate for depht cueing    */
  68 } t_object;
  69
  70 typedef struct {
  71   t_block *grps;                /* Blocks with atom numbers             */
  72   char    **grpnames;           /* The names of the groups              */
  73   bool    *bShow;               /* Show a group ?                       */
  74 } t_filter;
  75
  76 /*
  77  * t_manager structure:
  78  *
  79  * This structure manages the display area for the gmx program.
  80  * It reads the status file and sends messages when windows need to
  81  * be updated.
  82  *
  83  */
  84 typedef struct {
  85   int       status;
  86   char      *trajfile;
  87   int       natom;              /* The number of atoms                  */
  88   t_topology top;               /* topology                             */
  89   rvec      box_size;
  90   int       step;               /* The actual step number               */
  91   real      time;               /* The actual time                      */
  92   rvec      *x;                 /* The coordinates                      */
  93   iv2       *ix;                /* The coordinates after projection     */
  94   real      *zz;                /* Z-coords                             */
  95   matrix    box;                /* The box                              */
  96   int       nobj;               /* The number of objects                */
  97   t_object  *obj;               /* The objects on screen                */
  98   bool      *bHydro;            /* TRUE for hydrogen atoms              */
  99   bool      *bLabel;            /* Show a label on atom i?              */
 100   char      **szLab;            /* Array of pointers to labels          */
 101   unsigned long     *col;               /* The colour of the atoms              */
 102   int       *size;              /* The size of the atoms                */
 103   real      *vdw;               /* The VDWaals radius of the atoms      */
 104   bool      *bVis;              /* visibility of atoms                  */
 105   bool      bPbc;               /* Remove Periodic boundary             */
 106   bool      bAnimate;           /* Animation going on?                  */
 107   bool      bEof;               /* End of file reached?                 */
 108   bool      bStop;              /* Stopped by user?                     */
 109   bool      bSort;              /* Sort the coordinates                 */
 110   bool      bPlus;              /* Draw plus for single atom            */
 111   int       nSkip;              /* Skip n steps after each frame        */
 112
 113   t_windata   wd;               /* The manager subwindow                */
 114   t_windata   title;            /* Title window                         */
 115   t_3dview    *view;            /* The 3d struct                        */
 116   t_molwin    *molw;            /* The molecule window                  */
 117   t_butbox    *vbox;            /* The video box                        */
 118   t_butbox    *bbox;            /* The button box                       */
 119   t_legendwin *legw;            /* The legend window                    */
 120 } t_manager;
 121
 122 extern t_manager *init_man(t_x11 *x11,Window Parent,
 123                            int x,int y,int width,int height,
 124                            unsigned long fg,unsigned long bg);
 125 /* Initiate the display manager */
 126
 127 extern void move_man(t_x11 *x11,t_manager *man,int width,int height);
 128 /* Set the right size for this window */
 129
 130 extern void step_message(t_x11 *x11,t_manager *man);
 131 /* Send a message to the manager */
 132
 133 extern void set_file(t_x11 *x11,t_manager *man,char *trajectory,char *status);
 134 /* Read a new trajectory and topology */
 135
 136 extern void map_man(t_x11 *x11,t_manager *man);
 137
 138 extern void move_man(t_x11 *x11,t_manager *man,int width,int height);
 139
 140 extern bool toggle_animate (t_x11 *x11,t_manager *man);
 141
 142 extern bool toggle_pbc (t_manager *man);
 143
 144 extern void no_labels(t_x11 *x11,t_manager *man);
 145 /* Turn off all labels */
 146
 147 extern void done_man(t_x11 *x11,t_manager *man);
 148 /* Clean up man struct */
 149
 150 extern void draw_mol(t_x11 *x11,t_manager *man);
 151
 152 extern void create_visibility(t_manager *man);
 153
 154 extern void do_filter(t_x11 *x11,t_manager *man,t_filter *filter);
 155
 156 #endif