/*
+ * This file is part of the GROMACS molecular simulation package.
*
- * This source code is part of
- *
- * G R O M A C S
- *
- * GROningen MAchine for Chemical Simulations
- *
- * VERSION 3.2.0
- * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
- * Copyright (c) 2001-2013, The GROMACS development team,
- * check out http://www.gromacs.org for more information.
-
- * This program is free software; you can redistribute it and/or
- * modify it under the terms of the GNU General Public License
- * as published by the Free Software Foundation; either version 2
+ * Copyright (c) 2001-2013, The GROMACS development team.
+ * Copyright (c) 2013,2014, by the GROMACS development team, led by
+ * Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl,
+ * and including many others, as listed in the AUTHORS file in the
+ * top-level source directory and at http://www.gromacs.org.
+ *
+ * GROMACS is free software; you can redistribute it and/or
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* of the License, or (at your option) any later version.
*
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*
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+ * If you want to redistribute modifications to GROMACS, please
+ * consider that scientific software is very special. Version
+ * control is crucial - bugs must be traceable. We will be happy to
+ * consider code for inclusion in the official distribution, but
+ * derived work must not be called official GROMACS. Details are found
+ * in the README & COPYING files - if they are missing, get the
+ * official version at http://www.gromacs.org.
*
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- * Gyas ROwers Mature At Cryogenic Speed
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*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
#include <math.h>
-#include "sysstuff.h"
+#include <stdlib.h>
#include <string.h>
-#include "smalloc.h"
-#include "macros.h"
-#include "xutil.h"
+
+#include "gromacs/fileio/writeps.h"
+#include "gromacs/legacyheaders/macros.h"
+#include "gromacs/utility/smalloc.h"
+
#include "3dview.h"
-#include "gmx_fatal.h"
#include "buttons.h"
#include "manager.h"
-#include "nmol.h"
-#include "writeps.h"
#include "nleg.h"
+#include "nmol.h"
+#include "xutil.h"
#define MSIZE 4
static void ps_draw_bond(t_psdata ps,
atom_id ai, atom_id aj, iv2 vec2[],
- rvec x[], char **atomnm[], int size[], bool bBalls)
+ rvec x[], char **atomnm[])
{
char *ic, *jc;
int xi, yi, xj, yj;
int xm, ym;
- if (bBalls)
- {
- ps_draw_atom(ps, ai, vec2, atomnm);
- ps_draw_atom(ps, aj, vec2, atomnm);
- }
- else
+ if (local_pbc_dx(x[ai], x[aj]))
{
- if (local_pbc_dx(x[ai], x[aj]))
+ ic = *atomnm[ai];
+ jc = *atomnm[aj];
+ xi = vec2[ai][XX];
+ yi = vec2[ai][YY];
+ xj = vec2[aj][XX];
+ yj = vec2[aj][YY];
+
+ if (ic != jc)
{
- ic = *atomnm[ai];
- jc = *atomnm[aj];
- xi = vec2[ai][XX];
- yi = vec2[ai][YY];
- xj = vec2[aj][XX];
- yj = vec2[aj][YY];
-
- if (ic != jc)
- {
- xm = (xi+xj) >> 1;
- ym = (yi+yj) >> 1;
-
- ps_rgb(ps, Type2RGB(ic));
- ps_line(ps, xi, yi, xm, ym);
- ps_rgb(ps, Type2RGB(jc));
- ps_line(ps, xm, ym, xj, yj);
- }
- else
- {
- ps_rgb(ps, Type2RGB(ic));
- ps_line(ps, xi, yi, xj, yj);
- }
+ xm = (xi+xj) >> 1;
+ ym = (yi+yj) >> 1;
+
+ ps_rgb(ps, Type2RGB(ic));
+ ps_line(ps, xi, yi, xm, ym);
+ ps_rgb(ps, Type2RGB(jc));
+ ps_line(ps, xm, ym, xj, yj);
+ }
+ else
+ {
+ ps_rgb(ps, Type2RGB(ic));
+ ps_line(ps, xi, yi, xj, yj);
}
}
}
-void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[], rvec x[],
- char **atomnm[], int size[], bool bShowHydro, int bond_type,
- bool bPlus)
+static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
+ rvec x[], char **atomnm[], bool bShowHydro)
{
- bool bBalls;
int i;
t_object *obj;
- bBalls = false;
for (i = 0; (i < nobj); i++)
{
obj = &(objs[i]);
ps_draw_atom(ps, obj->ai, vec2, atomnm);
break;
case eOBond:
- ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm, size, bBalls);
+ ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
break;
case eOHBond:
if (bShowHydro)
{
- ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm, size, bBalls);
+ ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
}
break;
default:
{
corner[i][j] = ivec[i][j]*box[j][j];
}
- m4_op(view->proj, corner[i], x4);
+ gmx_mat4_transform_point(view->proj, corner[i], x4);
v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
}
ps_color(ps, 0, 0, 0.5);
init_pbc(man->box);
- /* create_visibility(man); */
-
for (i = 0; (i < man->natom); i++)
{
if (man->bVis[i])
{
- m4_op(view->proj, man->x[i], x4);
+ gmx_mat4_transform_point(view->proj, man->x[i], x4);
man->zz[i] = x4[ZZ];
v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
}
}
- set_sizes(man, sx, sy);
+ set_sizes(man);
z_fill (man, man->zz);
/* Draw the objects */
ps_draw_objects(ps,
nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
- man->size,
- mw->bShowHydrogen, mw->bond_type, man->bPlus);
+ mw->bShowHydrogen);
/* Draw the labels */
ps_color(ps, 0, 0, 0);
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff