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45 #include "gromacs/math/3dview.h"
49 #include "gromacs/fileio/trxio.h"
51 /* Some window sizes */
58 eOSingle, eOBond, eOHBond, eONR
62 eVNormal, eVSpecial, eVHidden, evNR
66 eBThin, eBFat, eBVeryFat, eBSpheres, eBNR
70 esbNone, esbRect, esbTri, esbTrunc, esbNR
74 t_windata wd; /* Mol window structure */
75 bool bShowHydrogen; /* Show Hydrogens? */
76 int bond_type; /* Show one of the above bondtypes */
77 int ePBC; /* PBC type */
78 int boxtype; /* Rectangular, Tric, TruncOct (display)*/
79 int realbox; /* Property of the real box */
83 eObject eO; /* The type of object */
84 eVisible eV; /* Visibility status of the object */
85 unsigned long color; /* The color (only when eV==evSpecial) */
86 atom_id ai, aj; /* The atom_id for i (and j if bond) */
87 real z; /* The Z-coordinate for depht cueing */
91 t_blocka *grps; /* Blocks with atom numbers */
92 char **grpnames; /* The names of the groups */
93 bool *bDisable; /* Group indexes out of natoms in TRX */
94 bool *bShow; /* Show a group ? */
98 * t_manager structure:
100 * This structure manages the display area for the gmx program.
101 * It reads the status file and sends messages when windows need to
107 const char *trajfile;
108 int natom; /* The number of atoms */
109 t_topology top; /* topology */
111 real time; /* The actual time */
112 rvec *x; /* The coordinates */
113 iv2 *ix; /* The coordinates after projection */
114 real *zz; /* Z-coords */
115 matrix box; /* The box */
116 int nobj; /* The number of objects */
117 t_object *obj; /* The objects on screen */
118 bool *bHydro; /* true for hydrogen atoms */
119 bool *bLabel; /* Show a label on atom i? */
120 char **szLab; /* Array of pointers to labels */
121 unsigned long *col; /* The colour of the atoms */
122 int *size; /* The size of the atoms */
123 real *vdw; /* The VDWaals radius of the atoms */
124 bool *bVis; /* visibility of atoms */
125 bool bPbc; /* Remove Periodic boundary */
126 bool bAnimate; /* Animation going on? */
127 bool bEof; /* End of file reached? */
128 bool bStop; /* Stopped by user? */
129 bool bSort; /* Sort the coordinates */
130 bool bPlus; /* Draw plus for single atom */
131 int nSkip; /* Skip n steps after each frame */
132 int nWait; /* Wait n ms after each frame */
133 gmx_rmpbc_t gpbc; /* For removing peridiocity */
135 t_windata wd; /* The manager subwindow */
136 t_windata title; /* Title window */
137 t_3dview *view; /* The 3d struct */
138 t_molwin *molw; /* The molecule window */
139 t_butbox *vbox; /* The video box */
140 t_butbox *bbox; /* The button box */
141 t_legendwin *legw; /* The legend window */
143 output_env_t oenv; /* output env data */
146 extern t_manager *init_man(t_x11 *x11, Window Parent,
147 int x, int y, int width, int height,
148 unsigned long fg, unsigned long bg,
149 int ePBC, matrix box, const output_env_t oenv);
150 /* Initiate the display manager */
152 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
153 /* Set the right size for this window */
155 extern void step_message(t_x11 *x11, t_manager *man);
156 /* Send a message to the manager */
158 extern void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
160 /* Read a new trajectory and topology */
162 extern void map_man(t_x11 *x11, t_manager *man);
164 extern void move_man(t_x11 *x11, t_manager *man, int width, int height);
166 extern bool toggle_animate (t_x11 *x11, t_manager *man);
168 extern bool toggle_pbc (t_manager *man);
170 extern void no_labels(t_x11 *x11, t_manager *man);
171 /* Turn off all labels */
173 extern void done_man(t_x11 *x11, t_manager *man);
174 /* Clean up man struct */
176 extern void draw_mol(t_x11 *x11, t_manager *man);
178 extern void create_visibility(t_manager *man);
180 extern void do_filter(t_x11 *x11, t_manager *man, t_filter *filter);