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43 #include "gromacs/fileio/writeps.h"
44 #include "gromacs/legacyheaders/macros.h"
45 #include "gromacs/utility/smalloc.h"
56 static void ps_draw_atom(t_psdata ps, atom_id ai, iv2 vec2[], char **atomnm[])
62 ps_rgb(ps, Type2RGB(*atomnm[ai]));
63 ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
64 ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
67 /* Global variables */
68 static rvec gl_fbox, gl_hbox, gl_mhbox;
70 static void init_pbc(matrix box)
74 for (i = 0; (i < DIM); i++)
76 gl_fbox[i] = box[i][i];
77 gl_hbox[i] = gl_fbox[i]*0.5;
78 gl_mhbox[i] = -gl_hbox[i];
82 static bool local_pbc_dx(rvec x1, rvec x2)
87 for (i = 0; (i < DIM); i++)
94 else if (dx <= gl_mhbox[i])
102 static void ps_draw_bond(t_psdata ps,
103 atom_id ai, atom_id aj, iv2 vec2[],
104 rvec x[], char **atomnm[])
110 if (local_pbc_dx(x[ai], x[aj]))
124 ps_rgb(ps, Type2RGB(ic));
125 ps_line(ps, xi, yi, xm, ym);
126 ps_rgb(ps, Type2RGB(jc));
127 ps_line(ps, xm, ym, xj, yj);
131 ps_rgb(ps, Type2RGB(ic));
132 ps_line(ps, xi, yi, xj, yj);
137 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
138 rvec x[], char **atomnm[], bool bShowHydro)
143 for (i = 0; (i < nobj); i++)
149 ps_draw_atom(ps, obj->ai, vec2, atomnm);
152 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
157 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
166 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
171 v2[XX] = x0+sx*x4[XX]*inv_z;
172 v2[YY] = y0-sy*x4[YY]*inv_z;
175 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
176 int x0, int y0, real sx, real sy)
179 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
180 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
183 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
184 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
185 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
192 for (i = 0; (i < 8); i++)
194 for (j = 0; (j < DIM); j++)
196 corner[i][j] = ivec[i][j]*box[j][j];
198 gmx_mat4_transform_point(view->proj, corner[i], x4);
199 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
201 ps_color(ps, 0, 0, 0.5);
202 for (i = 0; (i < 12); i++)
205 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
206 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
210 void ps_draw_mol(t_psdata ps, t_manager *man)
233 sx = win->width/2*view->sc_x;
234 sy = win->height/2*view->sc_y;
238 for (i = 0; (i < man->natom); i++)
242 gmx_mat4_transform_point(view->proj, man->x[i], x4);
244 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
249 z_fill (man, man->zz);
252 XClearWindow(x11->disp,win->self); */
254 if (mw->boxtype != esbNone)
256 draw_box(ps, view, man->box, x0, y0, sx, sy);
259 /* Should sort on Z-Coordinates here! */
260 nvis = filter_vis(man);
261 if (nvis && man->bSort)
263 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
266 /* Draw the objects */
268 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
271 /* Draw the labels */
272 ps_color(ps, 0, 0, 0);
273 for (i = 0; (i < man->natom); i++)
275 if (man->bLabel[i] && man->bVis[i])
277 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);