src/ngmx/molps.c

   1 /*
   2  * $Id$
   3  *
   4  *       This source code is part of
   5  *
   6  *        G   R   O   M   A   C   S
   7  *
   8  * GROningen MAchine for Chemical Simulations
   9  *
  10  *               VERSION 2.0
  11  *
  12  * Copyright (c) 1991-1999
  13  * BIOSON Research Institute, Dept. of Biophysical Chemistry
  14  * University of Groningen, The Netherlands
  15  *
  16  * Please refer to:
  17  * GROMACS: A message-passing parallel molecular dynamics implementation
  18  * H.J.C. Berendsen, D. van der Spoel and R. van Drunen
  19  * Comp. Phys. Comm. 91, 43-56 (1995)
  20  *
  21  * Also check out our WWW page:
  22  * http://md.chem.rug.nl/~gmx
  23  * or e-mail to:
  24  * gromacs@chem.rug.nl
  25  *
  26  * And Hey:
  27  * Great Red Oystrich Makes All Chemists Sane
  28  */
  29 static char *SRCID_molps_c = "$Id$";
  30
  31 #include <math.h>
  32 #include "sysstuff.h"
  33 #include "string.h"
  34 #include "smalloc.h"
  35 #include "macros.h"
  36 #include "xutil.h"
  37 #include "3dview.h"
  38 #include "fatal.h"
  39 #include "buttons.h"
  40 #include "manager.h"
  41 #include "nmol.h"
  42 #include "writeps.h"
  43 #include "nleg.h"
  44
  45 #define MSIZE 4
  46
  47 static void ps_draw_atom(FILE *ps,atom_id ai,iv2 vec2[],char **atomnm[])
  48 {
  49   int xi,yi;
  50
  51   xi=vec2[ai][XX];
  52   yi=vec2[ai][YY];
  53   ps_rgb(ps,Type2RGB(*atomnm[ai]));
  54   ps_line(ps,xi-MSIZE,yi,xi+MSIZE+1,yi);
  55   ps_line(ps,xi,yi-MSIZE,xi,yi+MSIZE+1);
  56 }
  57
  58 /* Global variables */
  59 static rvec gl_fbox,gl_hbox,gl_mhbox;
  60
  61 static void init_pbc(matrix box)
  62 {
  63   int i;
  64
  65   for(i=0; (i<DIM); i++) {
  66     gl_fbox[i]  =  box[i][i];
  67     gl_hbox[i]  =  gl_fbox[i]*0.5;
  68     gl_mhbox[i] = -gl_hbox[i];
  69   }
  70 }
  71
  72 static bool local_pbc_dx(rvec x1, rvec x2)
  73 {
  74   int  i;
  75   real dx;
  76
  77   for(i=0; (i<DIM); i++) {
  78     dx=x1[i]-x2[i];
  79     if (dx > gl_hbox[i])
  80       return FALSE;
  81     else if (dx <= gl_mhbox[i])
  82       return FALSE;
  83   }
  84   return TRUE;
  85 }
  86
  87 static void ps_draw_bond(FILE *ps,
  88                          atom_id ai,atom_id aj,iv2 vec2[],
  89                          rvec x[],char **atomnm[],int size[],bool bBalls)
  90 {
  91   char    *ic,*jc;
  92   int     xi,yi,xj,yj;
  93   int     xm,ym;
  94
  95   if (bBalls) {
  96     ps_draw_atom(ps,ai,vec2,atomnm);
  97     ps_draw_atom(ps,aj,vec2,atomnm);
  98   }
  99   else {
 100     if (local_pbc_dx(x[ai],x[aj])) {
 101       ic=*atomnm[ai];
 102       jc=*atomnm[aj];
 103       xi=vec2[ai][XX];
 104       yi=vec2[ai][YY];
 105       xj=vec2[aj][XX];
 106       yj=vec2[aj][YY];
 107
 108       if (ic != jc) {
 109         xm=(xi+xj) >> 1;
 110         ym=(yi+yj) >> 1;
 111
 112         ps_rgb(ps,Type2RGB(ic));
 113         ps_line(ps,xi,yi,xm,ym);
 114         ps_rgb(ps,Type2RGB(jc));
 115         ps_line(ps,xm,ym,xj,yj);
 116       }
 117       else {
 118         ps_rgb(ps,Type2RGB(ic));
 119         ps_line(ps,xi,yi,xj,yj);
 120       }
 121     }
 122   }
 123 }
 124
 125 void ps_draw_objects(FILE *ps,int nobj,t_object objs[],iv2 vec2[],rvec x[],
 126                      char **atomnm[],int size[],bool bShowHydro,int bond_type,
 127                      bool bPlus)
 128 {
 129   bool     bBalls;
 130   int      i;
 131   t_object *obj;
 132
 133   bBalls=FALSE;
 134   for(i=0; (i<nobj); i++) {
 135     obj=&(objs[i]);
 136     switch (obj->eO) {
 137     case eOSingle:
 138       ps_draw_atom(ps,obj->ai,vec2,atomnm);
 139       break;
 140     case eOBond:
 141       ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
 142       break;
 143     case eOHBond:
 144       if (bShowHydro)
 145         ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
 146       break;
 147     default:
 148       break;
 149     }
 150   }
 151 }
 152
 153 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
 154 {
 155   real inv_z;
 156
 157   inv_z=1.0/x4[ZZ];
 158   v2[XX]=x0+sx*x4[XX]*inv_z;
 159   v2[YY]=y0-sy*x4[YY]*inv_z;
 160 }
 161
 162 static void draw_box(FILE *ps,t_3dview *view,matrix box,
 163                      int x0,int y0,real sx,real sy)
 164 {
 165   int  ivec[8][4] =  {
 166     { 0,0,0,1 }, { 1,0,0,1 }, { 1,1,0,1 }, { 0,1,0,1 },
 167     { 0,0,1,1 }, { 1,0,1,1 }, { 1,1,1,1 }, { 0,1,1,1 }
 168   };
 169   int  bonds[12][2] = {
 170     { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
 171     { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
 172     { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
 173   };
 174   int  i,j;
 175   rvec corner[8];
 176   vec4 x4;
 177   iv2  vec2[12];
 178
 179   for (i=0; (i<8); i++) {
 180     for (j=0; (j<DIM); j++)
 181       corner[i][j] = ivec[i][j]*box[j][j];
 182     m4_op(view->proj,corner[i],x4);
 183     v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 184   }
 185   ps_color(ps,0,0,0.5);
 186   for (i=0; (i<12); i++)
 187     ps_line(ps,
 188             vec2[bonds[i][0]][XX],vec2[bonds[i][0]][YY],
 189             vec2[bonds[i][1]][XX],vec2[bonds[i][1]][YY]);
 190 }
 191
 192 void ps_draw_mol(FILE *ps,t_manager *man)
 193 {
 194   static char tstr[2][20];
 195   static int  ntime=0;
 196   t_windata *win;
 197   t_3dview  *view;
 198   t_molwin  *mw;
 199   int       i,x0,y0,nvis;
 200   iv2       *vec2;
 201   real      sx,sy;
 202   vec4      x4;
 203
 204   if (man->status == -1)
 205     return;
 206
 207   view=man->view;
 208   mw=man->molw;
 209
 210   win=&(mw->wd);
 211
 212   vec2=man->ix;
 213   x0=win->width/2;
 214   y0=win->height/2;
 215   sx=win->width/2*view->sc_x;
 216   sy=win->height/2*view->sc_y;
 217
 218   init_pbc(man->box);
 219
 220   /* create_visibility(man); */
 221
 222   for(i=0; (i<man->natom); i++) {
 223     if (man->bVis[i]) {
 224       m4_op(view->proj,man->x[i],x4);
 225       man->zz[i]=x4[ZZ];
 226       v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 227     }
 228   }
 229   set_sizes(man,sx,sy);
 230
 231   z_fill (man,man->zz);
 232
 233   /* Start drawing
 234   XClearWindow(x11->disp,win->self); */
 235
 236   /* Draw Time
 237   sprintf(tstr[ntime],"Time: %.3 ps",man->time);
 238   if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
 239     set_vbtime(x11,man->vbox,tstr[ntime]);
 240     ntime=1-ntime;
 241   }*/
 242
 243   if (mw->bBoxSelect)
 244     draw_box(ps,view,man->box,x0,y0,sx,sy);
 245
 246   /* Should sort on Z-Coordinates here! */
 247   nvis=filter_vis(man);
 248   if (nvis && man->bSort)
 249     qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
 250
 251   /* Draw the objects */
 252   ps_draw_objects(ps,
 253                   nvis,man->obj,man->ix,man->x,man->top.atoms.atomname,
 254                   man->size,
 255                   mw->bShowHydrogen,mw->bond_type,man->bPlus);
 256
 257   /* Draw the labels */
 258   ps_color(ps,0,0,0);
 259   for(i=0; (i<man->natom); i++)
 260     if (man->bLabel[i] && man->bVis[i])
 261       ps_text(ps,vec2[i][XX]+2,vec2[i][YY]-2,man->szLab[i]);
 262 }
 263