src/programs/view/molps.cpp

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