src/ngmx/molps.c

   1 /*
   2  *
   3  *                This source code is part of
   4  *
   5  *                 G   R   O   M   A   C   S
   6  *
   7  *          GROningen MAchine for Chemical Simulations
   8  *
   9  *                        VERSION 3.2.0
  10  * Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
  11  * Copyright (c) 1991-2000, University of Groningen, The Netherlands.
  12  * Copyright (c) 2001-2004, The GROMACS development team,
  13  * check out http://www.gromacs.org for more information.
  14
  15  * This program is free software; you can redistribute it and/or
  16  * modify it under the terms of the GNU General Public License
  17  * as published by the Free Software Foundation; either version 2
  18  * of the License, or (at your option) any later version.
  19  *
  20  * If you want to redistribute modifications, please consider that
  21  * scientific software is very special. Version control is crucial -
  22  * bugs must be traceable. We will be happy to consider code for
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  26  *
  27  * To help us fund GROMACS development, we humbly ask that you cite
  28  * the papers on the package - you can find them in the top README file.
  29  *
  30  * For more info, check our website at http://www.gromacs.org
  31  *
  32  * And Hey:
  33  * Gyas ROwers Mature At Cryogenic Speed
  34  */
  35 #ifdef HAVE_CONFIG_H
  36 #include <config.h>
  37 #endif
  38
  39 #include <math.h>
  40 #include "sysstuff.h"
  41 #include "string.h"
  42 #include "smalloc.h"
  43 #include "macros.h"
  44 #include "xutil.h"
  45 #include "3dview.h"
  46 #include "gmx_fatal.h"
  47 #include "buttons.h"
  48 #include "manager.h"
  49 #include "nmol.h"
  50 #include "writeps.h"
  51 #include "nleg.h"
  52
  53 #define MSIZE 4
  54
  55 static void ps_draw_atom(t_psdata ps,atom_id 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     gl_fbox[i]  =  box[i][i];
  75     gl_hbox[i]  =  gl_fbox[i]*0.5;
  76     gl_mhbox[i] = -gl_hbox[i];
  77   }
  78 }
  79
  80 static bool local_pbc_dx(rvec x1, rvec x2)
  81 {
  82   int  i;
  83   real dx;
  84
  85   for(i=0; (i<DIM); i++) {
  86     dx=x1[i]-x2[i];
  87     if (dx > gl_hbox[i])
  88       return FALSE;
  89     else if (dx <= gl_mhbox[i])
  90       return FALSE;
  91   }
  92   return TRUE;
  93 }
  94
  95 static void ps_draw_bond(t_psdata ps,
  96                          atom_id ai,atom_id aj,iv2 vec2[],
  97                          rvec x[],char **atomnm[],int size[],bool bBalls)
  98 {
  99   char    *ic,*jc;
 100   int     xi,yi,xj,yj;
 101   int     xm,ym;
 102
 103   if (bBalls) {
 104     ps_draw_atom(ps,ai,vec2,atomnm);
 105     ps_draw_atom(ps,aj,vec2,atomnm);
 106   }
 107   else {
 108     if (local_pbc_dx(x[ai],x[aj])) {
 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         xm=(xi+xj) >> 1;
 118         ym=(yi+yj) >> 1;
 119
 120         ps_rgb(ps,Type2RGB(ic));
 121         ps_line(ps,xi,yi,xm,ym);
 122         ps_rgb(ps,Type2RGB(jc));
 123         ps_line(ps,xm,ym,xj,yj);
 124       }
 125       else {
 126         ps_rgb(ps,Type2RGB(ic));
 127         ps_line(ps,xi,yi,xj,yj);
 128       }
 129     }
 130   }
 131 }
 132
 133 void ps_draw_objects(t_psdata ps,int nobj,t_object objs[],iv2 vec2[],rvec x[],
 134                      char **atomnm[],int size[],bool bShowHydro,int bond_type,
 135                      bool bPlus)
 136 {
 137   bool     bBalls;
 138   int      i;
 139   t_object *obj;
 140
 141   bBalls=FALSE;
 142   for(i=0; (i<nobj); i++) {
 143     obj=&(objs[i]);
 144     switch (obj->eO) {
 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,size,bBalls);
 150       break;
 151     case eOHBond:
 152       if (bShowHydro)
 153         ps_draw_bond(ps,obj->ai,obj->aj,vec2,x,atomnm,size,bBalls);
 154       break;
 155     default:
 156       break;
 157     }
 158   }
 159 }
 160
 161 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
 162 {
 163   real inv_z;
 164
 165   inv_z=1.0/x4[ZZ];
 166   v2[XX]=x0+sx*x4[XX]*inv_z;
 167   v2[YY]=y0-sy*x4[YY]*inv_z;
 168 }
 169
 170 static void draw_box(t_psdata ps,t_3dview *view,matrix box,
 171                      int x0,int y0,real sx,real sy)
 172 {
 173   int  ivec[8][4] =  {
 174     { 0,0,0,1 }, { 1,0,0,1 }, { 1,1,0,1 }, { 0,1,0,1 },
 175     { 0,0,1,1 }, { 1,0,1,1 }, { 1,1,1,1 }, { 0,1,1,1 }
 176   };
 177   int  bonds[12][2] = {
 178     { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
 179     { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
 180     { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
 181   };
 182   int  i,j;
 183   rvec corner[8];
 184   vec4 x4;
 185   iv2  vec2[12];
 186
 187   for (i=0; (i<8); i++) {
 188     for (j=0; (j<DIM); j++)
 189       corner[i][j] = ivec[i][j]*box[j][j];
 190     m4_op(view->proj,corner[i],x4);
 191     v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 192   }
 193   ps_color(ps,0,0,0.5);
 194   for (i=0; (i<12); i++)
 195     ps_line(ps,
 196             vec2[bonds[i][0]][XX],vec2[bonds[i][0]][YY],
 197             vec2[bonds[i][1]][XX],vec2[bonds[i][1]][YY]);
 198 }
 199
 200 void ps_draw_mol(t_psdata ps,t_manager *man)
 201 {
 202   static char tstr[2][20];
 203   static int  ntime=0;
 204   t_windata *win;
 205   t_3dview  *view;
 206   t_molwin  *mw;
 207   int       i,x0,y0,nvis;
 208   iv2       *vec2;
 209   real      sx,sy;
 210   vec4      x4;
 211
 212   if (man->status == -1)
 213     return;
 214
 215   view=man->view;
 216   mw=man->molw;
 217
 218   win=&(mw->wd);
 219
 220   vec2=man->ix;
 221   x0=win->width/2;
 222   y0=win->height/2;
 223   sx=win->width/2*view->sc_x;
 224   sy=win->height/2*view->sc_y;
 225
 226   init_pbc(man->box);
 227
 228   /* create_visibility(man); */
 229
 230   for(i=0; (i<man->natom); i++) {
 231     if (man->bVis[i]) {
 232       m4_op(view->proj,man->x[i],x4);
 233       man->zz[i]=x4[ZZ];
 234       v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 235     }
 236   }
 237   set_sizes(man,sx,sy);
 238
 239   z_fill (man,man->zz);
 240
 241   /* Start drawing
 242   XClearWindow(x11->disp,win->self); */
 243
 244   /* Draw Time
 245   sprintf(tstr[ntime],"Time: %.3 ps",man->time);
 246   if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
 247     set_vbtime(x11,man->vbox,tstr[ntime]);
 248     ntime=1-ntime;
 249   }*/
 250
 251   if (mw->boxtype != esbNone)
 252     draw_box(ps,view,man->box,x0,y0,sx,sy);
 253
 254   /* Should sort on Z-Coordinates here! */
 255   nvis=filter_vis(man);
 256   if (nvis && man->bSort)
 257     qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
 258
 259   /* Draw the objects */
 260   ps_draw_objects(ps,
 261                   nvis,man->obj,man->ix,man->x,man->top.atoms.atomname,
 262                   man->size,
 263                   mw->bShowHydrogen,mw->bond_type,man->bPlus);
 264
 265   /* Draw the labels */
 266   ps_color(ps,0,0,0);
 267   for(i=0; (i<man->natom); i++)
 268     if (man->bLabel[i] && man->bVis[i])
 269       ps_text(ps,vec2[i][XX]+2,vec2[i][YY]-2,man->szLab[i]);
 270 }
 271