3 * This source code is part of
7 * GROningen MAchine for Chemical Simulations
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.
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.
20 * If you want to redistribute modifications, please consider that
21 * scientific software is very special. Version control is crucial -
22 * bugs must be traceable. We will be happy to consider code for
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
27 * To help us fund GROMACS development, we humbly ask that you cite
28 * the papers on the package - you can find them in the top README file.
30 * For more info, check our website at http://www.gromacs.org
33 * Gyas ROwers Mature At Cryogenic Speed
48 #include "gromacs/fileio/trxio.h"
50 /* Some window sizes */
57 eOSingle, eOBond, eOHBond, eONR
61 eVNormal, eVSpecial, eVHidden, evNR
65 eBThin, eBFat, eBVeryFat, eBSpheres, eBNR
69 esbNone, esbRect, esbTri, esbTrunc, esbNR
73 t_windata wd; /* Mol window structure */
74 bool bShowHydrogen; /* Show Hydrogens? */
75 int bond_type; /* Show one of the above bondtypes */
76 int ePBC; /* PBC type */
77 int boxtype; /* Rectangular, Tric, TruncOct (display)*/
78 int realbox; /* Property of the real box */
82 eObject eO; /* The type of object */
83 eVisible eV; /* Visibility status of the object */
84 unsigned long color; /* The color (only when eV==evSpecial) */
85 atom_id ai, aj; /* The atom_id for i (and j if bond) */
86 real z; /* The Z-coordinate for depht cueing */
90 t_blocka *grps; /* Blocks with atom numbers */
91 char **grpnames; /* The names of the groups */
92 bool *bDisable; /* Group indexes out of natoms in TRX */
93 bool *bShow; /* Show a group ? */
97 * t_manager structure:
99 * This structure manages the display area for the gmx program.
100 * It reads the status file and sends messages when windows need to
106 const char *trajfile;
107 int natom; /* The number of atoms */
108 t_topology top; /* topology */
110 real time; /* The actual time */
111 rvec *x; /* The coordinates */
112 iv2 *ix; /* The coordinates after projection */
113 real *zz; /* Z-coords */
114 matrix box; /* The box */
115 int nobj; /* The number of objects */
116 t_object *obj; /* The objects on screen */
117 bool *bHydro; /* true for hydrogen atoms */
118 bool *bLabel; /* Show a label on atom i? */
119 char **szLab; /* Array of pointers to labels */
120 unsigned long *col; /* The colour of the atoms */
121 int *size; /* The size of the atoms */
122 real *vdw; /* The VDWaals radius of the atoms */
123 bool *bVis; /* visibility of atoms */
124 bool bPbc; /* Remove Periodic boundary */
125 bool bAnimate; /* Animation going on? */
126 bool bEof; /* End of file reached? */
127 bool bStop; /* Stopped by user? */
128 bool bSort; /* Sort the coordinates */
129 bool bPlus; /* Draw plus for single atom */
130 int nSkip; /* Skip n steps after each frame */
131 int nWait; /* Wait n ms after each frame */
132 gmx_rmpbc_t gpbc; /* For removing peridiocity */
134 t_windata wd; /* The manager subwindow */
135 t_windata title; /* Title window */
136 t_3dview *view; /* The 3d struct */
137 t_molwin *molw; /* The molecule window */
138 t_butbox *vbox; /* The video box */
139 t_butbox *bbox; /* The button box */
140 t_legendwin *legw; /* The legend window */
142 output_env_t oenv; /* output env data */
145 extern t_manager *init_man(t_x11 *x11, Window Parent,
146 int x, int y, int width, int height,
147 unsigned long fg, unsigned long bg,
148 int ePBC, matrix box, const output_env_t oenv);
149 /* Initiate the display manager */
151 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
152 /* Set the right size for this window */
154 extern void step_message(t_x11 *x11, t_manager *man);
155 /* Send a message to the manager */
157 extern void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
159 /* Read a new trajectory and topology */
161 extern void map_man(t_x11 *x11, t_manager *man);
163 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
165 extern bool toggle_animate (t_x11 *x11, t_manager *man);
167 extern bool toggle_pbc (t_manager *man);
169 extern void no_labels(t_x11 *x11, t_manager *man);
170 /* Turn off all labels */
172 extern void done_man(t_x11 *x11, t_manager *man);
173 /* Clean up man struct */
175 extern void draw_mol(t_x11 *x11, t_manager *man);
177 extern void create_visibility(t_manager *man);
179 extern void do_filter(t_x11 *x11, t_manager *man, t_filter *filter);