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.
47 #include "gmx_fatal.h"
53 #include "gromacs/fileio/writeps.h"
54 #include "gromacs/math/3dview.h"
58 static void ps_draw_atom(t_psdata ps, atom_id ai, iv2 vec2[], char **atomnm[])
64 ps_rgb(ps, Type2RGB(*atomnm[ai]));
65 ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
66 ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
69 /* Global variables */
70 static rvec gl_fbox, gl_hbox, gl_mhbox;
72 static void init_pbc(matrix box)
76 for (i = 0; (i < DIM); i++)
78 gl_fbox[i] = box[i][i];
79 gl_hbox[i] = gl_fbox[i]*0.5;
80 gl_mhbox[i] = -gl_hbox[i];
84 static bool local_pbc_dx(rvec x1, rvec x2)
89 for (i = 0; (i < DIM); i++)
96 else if (dx <= gl_mhbox[i])
104 static void ps_draw_bond(t_psdata ps,
105 atom_id ai, atom_id aj, iv2 vec2[],
106 rvec x[], char **atomnm[])
112 if (local_pbc_dx(x[ai], x[aj]))
126 ps_rgb(ps, Type2RGB(ic));
127 ps_line(ps, xi, yi, xm, ym);
128 ps_rgb(ps, Type2RGB(jc));
129 ps_line(ps, xm, ym, xj, yj);
133 ps_rgb(ps, Type2RGB(ic));
134 ps_line(ps, xi, yi, xj, yj);
139 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
140 rvec x[], char **atomnm[], bool bShowHydro)
145 for (i = 0; (i < nobj); i++)
151 ps_draw_atom(ps, obj->ai, vec2, atomnm);
154 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
159 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
168 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
173 v2[XX] = x0+sx*x4[XX]*inv_z;
174 v2[YY] = y0-sy*x4[YY]*inv_z;
177 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
178 int x0, int y0, real sx, real sy)
181 { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
182 { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
185 { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
186 { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
187 { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
194 for (i = 0; (i < 8); i++)
196 for (j = 0; (j < DIM); j++)
198 corner[i][j] = ivec[i][j]*box[j][j];
200 m4_op(view->proj, corner[i], x4);
201 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
203 ps_color(ps, 0, 0, 0.5);
204 for (i = 0; (i < 12); i++)
207 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
208 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
212 void ps_draw_mol(t_psdata ps, t_manager *man)
235 sx = win->width/2*view->sc_x;
236 sy = win->height/2*view->sc_y;
240 for (i = 0; (i < man->natom); i++)
244 m4_op(view->proj, man->x[i], x4);
246 v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
251 z_fill (man, man->zz);
254 XClearWindow(x11->disp,win->self); */
256 if (mw->boxtype != esbNone)
258 draw_box(ps, view, man->box, x0, y0, sx, sy);
261 /* Should sort on Z-Coordinates here! */
262 nvis = filter_vis(man);
263 if (nvis && man->bSort)
265 qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
268 /* Draw the objects */
270 nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
273 /* Draw the labels */
274 ps_color(ps, 0, 0, 0);
275 for (i = 0; (i < man->natom); i++)
277 if (man->bLabel[i] && man->bVis[i])
279 ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);