src/ngmx/manager.h

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  38
  39 #ifndef _manager_h
  40 #define _manager_h
  41
  42 #include <stdio.h>
  43 #include "typedefs.h"
  44 #include "x11.h"
  45 #include "xutil.h"
  46 #include "3dview.h"
  47 #include "nleg.h"
  48 #include "buttons.h"
  49 #include "statutil.h"
  50 #include "rmpbc.h"
  51
  52 /* Some window sizes */
  53 #define EWIDTH      200
  54 #define EHEIGHT       0
  55 #define LDHEIGHT      0
  56 #define LEGHEIGHT    60
  57
  58 typedef enum {
  59     eOSingle, eOBond, eOHBond, eONR
  60 } eObject;
  61
  62 typedef enum {
  63     eVNormal, eVSpecial, eVHidden, evNR
  64 } eVisible;
  65
  66 enum {
  67     eBThin, eBFat, eBVeryFat, eBSpheres, eBNR
  68 };
  69
  70 enum {
  71     esbNone, esbRect, esbTri, esbTrunc, esbNR
  72 };
  73
  74 typedef struct {
  75     t_windata     wd;            /* Mol window structure                        */
  76     gmx_bool      bShowHydrogen; /* Show Hydrogens?                     */
  77     int           bond_type;     /* Show one of the above bondtypes      */
  78     int           ePBC;          /* PBC type                             */
  79     int           boxtype;       /* Rectangular, Tric, TruncOct (display)*/
  80     int           realbox;       /* Property of the real box             */
  81 } t_molwin;
  82
  83 typedef struct {
  84     eObject           eO;     /* The type of object                     */
  85     eVisible          eV;     /* Visibility status of the object        */
  86     unsigned long     color;  /* The color (only when eV==evSpecial)    */
  87     atom_id           ai, aj; /* The atom_id for i (and j if bond)      */
  88     real              z;      /* The Z-coordinate for depht cueing      */
  89 } t_object;
  90
  91 typedef struct {
  92     t_blocka    *grps;     /* Blocks with atom numbers          */
  93     char       **grpnames; /* The names of the groups           */
  94     gmx_bool    *bDisable; /* Group indexes out of natoms in TRX   */
  95     gmx_bool    *bShow;    /* Show a group ?                    */
  96 } t_filter;
  97
  98 /*
  99  * t_manager structure:
 100  *
 101  * This structure manages the display area for the gmx program.
 102  * It reads the status file and sends messages when windows need to
 103  * be updated.
 104  *
 105  */
 106 typedef struct {
 107     t_trxstatus   *status;
 108     const char    *trajfile;
 109     int            natom;    /* The number of atoms                     */
 110     t_topology     top;      /* topology                             */
 111     rvec           box_size;
 112     real           time;     /* The actual time                      */
 113     rvec          *x;        /* The coordinates                 */
 114     iv2           *ix;       /* The coordinates after projection        */
 115     real          *zz;       /* Z-coords                             */
 116     matrix         box;      /* The box                         */
 117     int            nobj;     /* The number of objects           */
 118     t_object      *obj;      /* The objects on screen           */
 119     gmx_bool      *bHydro;   /* TRUE for hydrogen atoms         */
 120     gmx_bool      *bLabel;   /* Show a label on atom i?              */
 121     char         **szLab;    /* Array of pointers to labels          */
 122     unsigned long *col;      /* The colour of the atoms         */
 123     int           *size;     /* The size of the atoms           */
 124     real          *vdw;      /* The VDWaals radius of the atoms */
 125     gmx_bool      *bVis;     /* visibility of atoms                  */
 126     gmx_bool       bPbc;     /* Remove Periodic boundary             */
 127     gmx_bool       bAnimate; /* Animation going on?                     */
 128     gmx_bool       bEof;     /* End of file reached?                 */
 129     gmx_bool       bStop;    /* Stopped by user?                     */
 130     gmx_bool       bSort;    /* Sort the coordinates                    */
 131     gmx_bool       bPlus;    /* Draw plus for single atom               */
 132     int            nSkip;    /* Skip n steps after each frame   */
 133     int            nWait;    /* Wait n ms after each frame           */
 134     gmx_rmpbc_t    gpbc;     /* For removing peridiocity             */
 135
 136     t_windata      wd;       /* The manager subwindow                */
 137     t_windata      title;    /* Title window                            */
 138     t_3dview      *view;     /* The 3d struct                        */
 139     t_molwin      *molw;     /* The molecule window                     */
 140     t_butbox      *vbox;     /* The video box                   */
 141     t_butbox      *bbox;     /* The button box                  */
 142     t_legendwin   *legw;     /* The legend window                       */
 143
 144     output_env_t   oenv;     /* output env data */
 145 } t_manager;
 146
 147 extern t_manager *init_man(t_x11 *x11, Window Parent,
 148                            int x, int y, int width, int height,
 149                            unsigned long fg, unsigned long bg,
 150                            int ePBC, matrix box, const output_env_t oenv);
 151 /* Initiate the display manager */
 152
 153 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
 154 /* Set the right size for this window */
 155
 156 extern void step_message(t_x11 *x11, t_manager *man);
 157 /* Send a message to the manager */
 158
 159 extern void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
 160                      const char *status);
 161 /* Read a new trajectory and topology */
 162
 163 extern void map_man(t_x11 *x11, t_manager *man);
 164
 165 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
 166
 167 extern gmx_bool toggle_animate (t_x11 *x11, t_manager *man);
 168
 169 extern gmx_bool toggle_pbc (t_manager *man);
 170
 171 extern void no_labels(t_x11 *x11, t_manager *man);
 172 /* Turn off all labels */
 173
 174 extern void done_man(t_x11 *x11, t_manager *man);
 175 /* Clean up man struct */
 176
 177 extern void draw_mol(t_x11 *x11, t_manager *man);
 178
 179 extern void create_visibility(t_manager *man);
 180
 181 extern void do_filter(t_x11 *x11, t_manager *man, t_filter *filter);
 182
 183 #endif