src/programs/view/molps.cpp

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  37 #include "gmxpre.h"
  38
  39 #include "molps.h"
  40
  41 #include <cstdlib>
  42
  43 #include "gromacs/fileio/writeps.h"
  44 #include "gromacs/utility/smalloc.h"
  45
  46 #include "3dview.h"
  47 #include "buttons.h"
  48 #include "manager.h"
  49 #include "nleg.h"
  50 #include "nmol.h"
  51 #include "xutil.h"
  52
  53 #define MSIZE 4
  54
  55 static void ps_draw_atom(t_psdata ps, int ai, iv2 vec2[], char **atomnm[])
  56 {
  57     int xi, yi;
  58
  59     xi = vec2[ai][XX];
  60     yi = vec2[ai][YY];
  61     ps_rgb(ps, Type2RGB(*atomnm[ai]));
  62     ps_line(ps, xi-MSIZE, yi, xi+MSIZE+1, yi);
  63     ps_line(ps, xi, yi-MSIZE, xi, yi+MSIZE+1);
  64 }
  65
  66 /* Global variables */
  67 static rvec gl_fbox, gl_hbox, gl_mhbox;
  68
  69 static void init_pbc(matrix box)
  70 {
  71     int i;
  72
  73     for (i = 0; (i < DIM); i++)
  74     {
  75         gl_fbox[i]  =  box[i][i];
  76         gl_hbox[i]  =  gl_fbox[i]*0.5;
  77         gl_mhbox[i] = -gl_hbox[i];
  78     }
  79 }
  80
  81 static bool local_pbc_dx(rvec x1, rvec x2)
  82 {
  83     int  i;
  84     real dx;
  85
  86     for (i = 0; (i < DIM); i++)
  87     {
  88         dx = x1[i]-x2[i];
  89         if (dx > gl_hbox[i])
  90         {
  91             return false;
  92         }
  93         else if (dx <= gl_mhbox[i])
  94         {
  95             return false;
  96         }
  97     }
  98     return true;
  99 }
 100
 101 static void ps_draw_bond(t_psdata ps,
 102                          int ai, int aj, iv2 vec2[],
 103                          rvec x[], char **atomnm[])
 104 {
 105     char    *ic, *jc;
 106     int      xi, yi, xj, yj;
 107     int      xm, ym;
 108
 109     if (local_pbc_dx(x[ai], x[aj]))
 110     {
 111         ic = *atomnm[ai];
 112         jc = *atomnm[aj];
 113         xi = vec2[ai][XX];
 114         yi = vec2[ai][YY];
 115         xj = vec2[aj][XX];
 116         yj = vec2[aj][YY];
 117
 118         if (ic != jc)
 119         {
 120             xm = (xi+xj) >> 1;
 121             ym = (yi+yj) >> 1;
 122
 123             ps_rgb(ps, Type2RGB(ic));
 124             ps_line(ps, xi, yi, xm, ym);
 125             ps_rgb(ps, Type2RGB(jc));
 126             ps_line(ps, xm, ym, xj, yj);
 127         }
 128         else
 129         {
 130             ps_rgb(ps, Type2RGB(ic));
 131             ps_line(ps, xi, yi, xj, yj);
 132         }
 133     }
 134 }
 135
 136 static void ps_draw_objects(t_psdata ps, int nobj, t_object objs[], iv2 vec2[],
 137                             rvec x[], char **atomnm[], bool bShowHydro)
 138 {
 139     int          i;
 140     t_object    *obj;
 141
 142     for (i = 0; (i < nobj); i++)
 143     {
 144         obj = &(objs[i]);
 145         switch (obj->eO)
 146         {
 147             case eOSingle:
 148                 ps_draw_atom(ps, obj->ai, vec2, atomnm);
 149                 break;
 150             case eOBond:
 151                 ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
 152                 break;
 153             case eOHBond:
 154                 if (bShowHydro)
 155                 {
 156                     ps_draw_bond(ps, obj->ai, obj->aj, vec2, x, atomnm);
 157                 }
 158                 break;
 159             default:
 160                 break;
 161         }
 162     }
 163 }
 164
 165 static void v4_to_iv2(vec4 x4, iv2 v2, int x0, int y0, real sx, real sy)
 166 {
 167     real inv_z;
 168
 169     inv_z  = 1.0/x4[ZZ];
 170     v2[XX] = x0+sx*x4[XX]*inv_z;
 171     v2[YY] = y0-sy*x4[YY]*inv_z;
 172 }
 173
 174 static void draw_box(t_psdata ps, t_3dview *view, matrix box,
 175                      int x0, int y0, real sx, real sy)
 176 {
 177     int  ivec[8][4] =  {
 178         { 0, 0, 0, 1 }, { 1, 0, 0, 1 }, { 1, 1, 0, 1 }, { 0, 1, 0, 1 },
 179         { 0, 0, 1, 1 }, { 1, 0, 1, 1 }, { 1, 1, 1, 1 }, { 0, 1, 1, 1 }
 180     };
 181     int  bonds[12][2] = {
 182         { 0, 1 }, { 1, 2 }, { 2, 3 }, { 3, 0 },
 183         { 4, 5 }, { 5, 6 }, { 6, 7 }, { 7, 4 },
 184         { 0, 4 }, { 1, 5 }, { 2, 6 }, { 3, 7 }
 185     };
 186     int  i, j;
 187     rvec corner[8];
 188     vec4 x4;
 189     iv2  vec2[12];
 190
 191     for (i = 0; (i < 8); i++)
 192     {
 193         for (j = 0; (j < DIM); j++)
 194         {
 195             corner[i][j] = ivec[i][j]*box[j][j];
 196         }
 197         gmx_mat4_transform_point(view->proj, corner[i], x4);
 198         v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
 199     }
 200     ps_color(ps, 0, 0, 0.5);
 201     for (i = 0; (i < 12); i++)
 202     {
 203         ps_line(ps,
 204                 vec2[bonds[i][0]][XX], vec2[bonds[i][0]][YY],
 205                 vec2[bonds[i][1]][XX], vec2[bonds[i][1]][YY]);
 206     }
 207 }
 208
 209 void ps_draw_mol(t_psdata ps, t_manager *man)
 210 {
 211     t_windata  *win;
 212     t_3dview   *view;
 213     t_molwin   *mw;
 214     int         i, x0, y0, nvis;
 215     iv2        *vec2;
 216     real        sx, sy;
 217     vec4        x4;
 218
 219     if (!man->status)
 220     {
 221         return;
 222     }
 223
 224     view = man->view;
 225     mw   = man->molw;
 226
 227     win = &(mw->wd);
 228
 229     vec2 = man->ix;
 230     x0   = win->width/2;
 231     y0   = win->height/2;
 232     sx   = win->width/2*view->sc_x;
 233     sy   = win->height/2*view->sc_y;
 234
 235     init_pbc(man->box);
 236
 237     for (i = 0; (i < man->natom); i++)
 238     {
 239         if (man->bVis[i])
 240         {
 241             gmx_mat4_transform_point(view->proj, man->x[i], x4);
 242             man->zz[i] = x4[ZZ];
 243             v4_to_iv2(x4, vec2[i], x0, y0, sx, sy);
 244         }
 245     }
 246     set_sizes(man);
 247
 248     z_fill (man, man->zz);
 249
 250     /* Start drawing
 251        XClearWindow(x11->disp,win->self); */
 252
 253     if (mw->boxtype != esbNone)
 254     {
 255         draw_box(ps, view, man->box, x0, y0, sx, sy);
 256     }
 257
 258     /* Should sort on Z-Coordinates here! */
 259     nvis = filter_vis(man);
 260     if (nvis && man->bSort)
 261     {
 262         std::qsort(man->obj, nvis, sizeof(man->obj[0]), compare_obj);
 263     }
 264
 265     /* Draw the objects */
 266     ps_draw_objects(ps,
 267                     nvis, man->obj, man->ix, man->x, man->top.atoms.atomname,
 268                     mw->bShowHydrogen);
 269
 270     /* Draw the labels */
 271     ps_color(ps, 0, 0, 0);
 272     for (i = 0; (i < man->natom); i++)
 273     {
 274         if (man->bLabel[i] && man->bVis[i])
 275         {
 276             ps_text(ps, vec2[i][XX]+2, vec2[i][YY]-2, man->szLab[i]);
 277         }
 278     }
 279 }