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45 #include "gromacs/legacyheaders/macros.h"
47 #include "gromacs/fileio/writeps.h"
48 #include "gromacs/utility/smalloc.h"
59 static void ps_draw_atom(t_psdata ps, atom_id ai, iv2 vec2[], char **atomnm[])
65 ps_rgb(ps, Type2RGB(*atomnm[ai]));
66 ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
67 ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
70 /* Global variables */
71 static rvec gl_fbox, gl_hbox, gl_mhbox;
73 static void init_pbc(matrix box)
77 for (i = 0; (i < DIM); i++)
79 gl_fbox[i] = box[i][i];
80 gl_hbox[i] = gl_fbox[i]*0.5;
81 gl_mhbox[i] = -gl_hbox[i];
85 static bool local_pbc_dx(rvec x1, rvec x2)
90 for (i = 0; (i < DIM); i++)
97 else if (dx <= gl_mhbox[i])
105 static void ps_draw_bond(t_psdata ps,
106 atom_id ai, atom_id aj, iv2 vec2[],
107 rvec x[], char **atomnm[])
113 if (local_pbc_dx(x[ai], x[aj]))
127 ps_rgb(ps, Type2RGB(ic));
128 ps_line(ps, xi, yi, xm, ym);
129 ps_rgb(ps, Type2RGB(jc));
130 ps_line(ps, xm, ym, xj, yj);
134 ps_rgb(ps, Type2RGB(ic));
135 ps_line(ps, xi, yi, xj, yj);
140 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
141 rvec x[], char **atomnm[], bool bShowHydro)
146 for (i = 0; (i < nobj); i++)
152 ps_draw_atom(ps, obj->ai, vec2, atomnm);
155 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
160 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
169 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
174 v2[XX] = x0+sx*x4[XX]*inv_z;
175 v2[YY] = y0-sy*x4[YY]*inv_z;
178 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
179 int x0, int y0, real sx, real sy)
182 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
183 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
186 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
187 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
188 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
195 for (i = 0; (i < 8); i++)
197 for (j = 0; (j < DIM); j++)
199 corner[i][j] = ivec[i][j]*box[j][j];
201 gmx_mat4_transform_point(view->proj, corner[i], x4);
202 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
204 ps_color(ps, 0, 0, 0.5);
205 for (i = 0; (i < 12); i++)
208 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
209 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
213 void ps_draw_mol(t_psdata ps, t_manager *man)
236 sx = win->width/2*view->sc_x;
237 sy = win->height/2*view->sc_y;
241 for (i = 0; (i < man->natom); i++)
245 gmx_mat4_transform_point(view->proj, man->x[i], x4);
247 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
252 z_fill (man, man->zz);
255 XClearWindow(x11->disp,win->self); */
257 if (mw->boxtype != esbNone)
259 draw_box(ps, view, man->box, x0, y0, sx, sy);
262 /* Should sort on Z-Coordinates here! */
263 nvis = filter_vis(man);
264 if (nvis && man->bSort)
266 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
269 /* Draw the objects */
271 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
274 /* Draw the labels */
275 ps_color(ps, 0, 0, 0);
276 for (i = 0; (i < man->natom); i++)
278 if (man->bLabel[i] && man->bVis[i])
280 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);