2 * This file is part of the GROMACS molecular simulation package.
4 * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
5 * Copyright (c) 2001-2013, The GROMACS development team.
6 * Copyright (c) 2013,2014, by the GROMACS development team, led by
7 * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
8 * and including many others, as listed in the AUTHORS file in the
9 * top-level source directory and at http://www.gromacs.org.
11 * GROMACS is free software; you can redistribute it and/or
12 * modify it under the terms of the GNU Lesser General Public License
13 * as published by the Free Software Foundation; either version 2.1
14 * of the License, or (at your option) any later version.
16 * GROMACS is distributed in the hope that it will be useful,
17 * but WITHOUT ANY WARRANTY; without even the implied warranty of
18 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
19 * Lesser General Public License for more details.
21 * You should have received a copy of the GNU Lesser General Public
22 * License along with GROMACS; if not, see
23 * http://www.gnu.org/licenses, or write to the Free Software Foundation,
24 * Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
26 * If you want to redistribute modifications to GROMACS, please
27 * consider that scientific software is very special. Version
28 * control is crucial - bugs must be traceable. We will be happy to
29 * consider code for inclusion in the official distribution, but
30 * derived work must not be called official GROMACS. Details are found
31 * in the README & COPYING files - if they are missing, get the
32 * official version at http://www.gromacs.org.
34 * To help us fund GROMACS development, we humbly ask that you cite
35 * the research papers on the package. Check out http://www.gromacs.org.
43 #include "gromacs/legacyheaders/macros.h"
45 #include "gromacs/fileio/writeps.h"
46 #include "gromacs/utility/smalloc.h"
57 static void ps_draw_atom(t_psdata ps, atom_id ai, iv2 vec2[], char **atomnm[])
63 ps_rgb(ps, Type2RGB(*atomnm[ai]));
64 ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
65 ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
68 /* Global variables */
69 static rvec gl_fbox, gl_hbox, gl_mhbox;
71 static void init_pbc(matrix box)
75 for (i = 0; (i < DIM); i++)
77 gl_fbox[i] = box[i][i];
78 gl_hbox[i] = gl_fbox[i]*0.5;
79 gl_mhbox[i] = -gl_hbox[i];
83 static bool local_pbc_dx(rvec x1, rvec x2)
88 for (i = 0; (i < DIM); i++)
95 else if (dx <= gl_mhbox[i])
103 static void ps_draw_bond(t_psdata ps,
104 atom_id ai, atom_id aj, iv2 vec2[],
105 rvec x[], char **atomnm[])
111 if (local_pbc_dx(x[ai], x[aj]))
125 ps_rgb(ps, Type2RGB(ic));
126 ps_line(ps, xi, yi, xm, ym);
127 ps_rgb(ps, Type2RGB(jc));
128 ps_line(ps, xm, ym, xj, yj);
132 ps_rgb(ps, Type2RGB(ic));
133 ps_line(ps, xi, yi, xj, yj);
138 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
139 rvec x[], char **atomnm[], bool bShowHydro)
144 for (i = 0; (i < nobj); i++)
150 ps_draw_atom(ps, obj->ai, vec2, atomnm);
153 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
158 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
167 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
172 v2[XX] = x0+sx*x4[XX]*inv_z;
173 v2[YY] = y0-sy*x4[YY]*inv_z;
176 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
177 int x0, int y0, real sx, real sy)
180 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
181 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
184 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
185 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
186 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
193 for (i = 0; (i < 8); i++)
195 for (j = 0; (j < DIM); j++)
197 corner[i][j] = ivec[i][j]*box[j][j];
199 gmx_mat4_transform_point(view->proj, corner[i], x4);
200 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
202 ps_color(ps, 0, 0, 0.5);
203 for (i = 0; (i < 12); i++)
206 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
207 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
211 void ps_draw_mol(t_psdata ps, t_manager *man)
234 sx = win->width/2*view->sc_x;
235 sy = win->height/2*view->sc_y;
239 for (i = 0; (i < man->natom); i++)
243 gmx_mat4_transform_point(view->proj, man->x[i], x4);
245 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
250 z_fill (man, man->zz);
253 XClearWindow(x11->disp,win->self); */
255 if (mw->boxtype != esbNone)
257 draw_box(ps, view, man->box, x0, y0, sx, sy);
260 /* Should sort on Z-Coordinates here! */
261 nvis = filter_vis(man);
262 if (nvis && man->bSort)
264 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
267 /* Draw the objects */
269 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
272 /* Draw the labels */
273 ps_color(ps, 0, 0, 0);
274 for (i = 0; (i < man->natom); i++)
276 if (man->bLabel[i] && man->bVis[i])
278 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);