src/ngmx/manager.h

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
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  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
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  32  * And Hey:
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  34  */
  35
  36 #ifndef _manager_h
  37 #define _manager_h
  38
  39 #include <stdio.h>
  40 #include "typedefs.h"
  41 #include "x11.h"
  42 #include "xutil.h"
  43 #include "3dview.h"
  44 #include "nleg.h"
  45 #include "buttons.h"
  46
  47 /* Some window sizes */
  48 #define EWIDTH          200
  49 #define EHEIGHT           0
  50 #define LDHEIGHT          0
  51 #define LEGHEIGHT        60
  52
  53 typedef enum { eOSingle, eOBond, eOHBond, eONR } eObject;
  54
  55 typedef enum { eVNormal, eVSpecial, eVHidden, evNR } eVisible;
  56
  57 enum { eBThin, eBFat, eBVeryFat, eBSpheres, eBNR };
  58
  59 enum { esbNone, esbRect, esbTri, esbTrunc, esbNR };
  60
  61 typedef struct {
  62   t_windata wd;                 /* Mol window structure                 */
  63   bool      bShowHydrogen;      /* Show Hydrogens?                      */
  64   int       bond_type;          /* Show one of the above bondtypes      */
  65   int       ePBC;               /* PBC type                             */
  66   int       boxtype;            /* Rectangular, Tric, TruncOct (display)*/
  67   int       realbox;            /* Property of the real box             */
  68 } t_molwin;
  69
  70 typedef struct {
  71   eObject       eO;             /* The type of object                   */
  72   eVisible      eV;             /* Visibility status of the object      */
  73   unsigned long         color;          /* The color (only when eV==evSpecial)  */
  74   atom_id       ai,aj;          /* The atom_id for i (and j if bond)    */
  75   real          z;              /* The Z-coordinate for depht cueing    */
  76 } t_object;
  77
  78 typedef struct {
  79   t_blocka *grps;               /* Blocks with atom numbers             */
  80   char    **grpnames;           /* The names of the groups              */
  81   bool    *bDisable;            /* Group indexes out of natoms in TRX   */
  82   bool    *bShow;               /* Show a group ?                       */
  83 } t_filter;
  84
  85 /*
  86  * t_manager structure:
  87  *
  88  * This structure manages the display area for the gmx program.
  89  * It reads the status file and sends messages when windows need to
  90  * be updated.
  91  *
  92  */
  93 typedef struct {
  94   int       status;
  95   const char  *trajfile;
  96   int       natom;              /* The number of atoms                  */
  97   t_topology top;               /* topology                             */
  98   rvec      box_size;
  99   real      time;               /* The actual time                      */
 100   rvec      *x;                 /* The coordinates                      */
 101   iv2       *ix;                /* The coordinates after projection     */
 102   real      *zz;                /* Z-coords                             */
 103   matrix    box;                /* The box                              */
 104   int       nobj;               /* The number of objects                */
 105   t_object  *obj;               /* The objects on screen                */
 106   bool      *bHydro;            /* TRUE for hydrogen atoms              */
 107   bool      *bLabel;            /* Show a label on atom i?              */
 108   char      **szLab;            /* Array of pointers to labels          */
 109   unsigned long *col;           /* The colour of the atoms              */
 110   int       *size;              /* The size of the atoms                */
 111   real      *vdw;               /* The VDWaals radius of the atoms      */
 112   bool      *bVis;              /* visibility of atoms                  */
 113   bool      bPbc;               /* Remove Periodic boundary             */
 114   bool      bAnimate;           /* Animation going on?                  */
 115   bool      bEof;               /* End of file reached?                 */
 116   bool      bStop;              /* Stopped by user?                     */
 117   bool      bSort;              /* Sort the coordinates                 */
 118   bool      bPlus;              /* Draw plus for single atom            */
 119   int       nSkip;              /* Skip n steps after each frame        */
 120   int       nWait;              /* Wait n ms after each frame           */
 121
 122   t_windata   wd;               /* The manager subwindow                */
 123   t_windata   title;            /* Title window                         */
 124   t_3dview    *view;            /* The 3d struct                        */
 125   t_molwin    *molw;            /* The molecule window                  */
 126   t_butbox    *vbox;            /* The video box                        */
 127   t_butbox    *bbox;            /* The button box                       */
 128   t_legendwin *legw;            /* The legend window                    */
 129
 130   output_env_t oenv;            /* output env data */
 131 } t_manager;
 132
 133 extern t_manager *init_man(t_x11 *x11,Window Parent,
 134                            int x,int y,int width,int height,
 135                            unsigned long fg,unsigned long bg,
 136                            int ePBC,matrix box, const output_env_t oenv);
 137 /* Initiate the display manager */
 138
 139 extern void move_man(t_x11 *x11,t_manager *man,int width,int height);
 140 /* Set the right size for this window */
 141
 142 extern void step_message(t_x11 *x11,t_manager *man);
 143 /* Send a message to the manager */
 144
 145 extern void set_file(t_x11 *x11,t_manager *man,const char *trajectory,
 146                      const char *status);
 147 /* Read a new trajectory and topology */
 148
 149 extern void map_man(t_x11 *x11,t_manager *man);
 150
 151 extern void move_man(t_x11 *x11,t_manager *man,int width,int height);
 152
 153 extern bool toggle_animate (t_x11 *x11,t_manager *man);
 154
 155 extern bool toggle_pbc (t_manager *man);
 156
 157 extern void no_labels(t_x11 *x11,t_manager *man);
 158 /* Turn off all labels */
 159
 160 extern void done_man(t_x11 *x11,t_manager *man);
 161 /* Clean up man struct */
 162
 163 extern void draw_mol(t_x11 *x11,t_manager *man);
 164
 165 extern void create_visibility(t_manager *man);
 166
 167 extern void do_filter(t_x11 *x11,t_manager *man,t_filter *filter);
 168
 169 #endif