src/ngmx/nmol.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_nmol_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
  43 #define MSIZE 4
  44
  45 static bool MWCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
  46 {
  47   t_molwin *mw;
  48   Window   To;
  49   XEvent   letter;
  50
  51   mw=(t_molwin *)data;
  52   To=mw->wd.Parent;
  53   letter.type=ClientMessage;
  54   letter.xclient.display=x11->disp;
  55   letter.xclient.window=To;
  56   letter.xclient.message_type=0;
  57   letter.xclient.format=32;
  58   switch(event->type) {
  59   case Expose:
  60     /* Do Not draw anything, but signal parent instead, he will
  61      * coordinate drawing.
  62      */
  63     letter.xclient.data.l[0]=IDDRAWMOL;
  64     letter.xclient.data.l[1]=Button1;
  65     XSendEvent(x11->disp,To,True,0,&letter);
  66     break;
  67   case ButtonPress:
  68 #ifdef DEBUG
  69     printf("Molwindow: Buttonpress\n");
  70 #endif
  71     letter.xclient.data.l[0]=IDLABEL;
  72     letter.xclient.data.l[1]=(long)event->xbutton.button;
  73     letter.xclient.data.l[2]=event->xbutton.x;
  74     letter.xclient.data.l[3]=event->xbutton.y;
  75     XSendEvent(x11->disp,To,True,0,&letter);
  76     break;
  77   case ConfigureNotify:
  78     mw->wd.width=event->xconfigure.width;
  79     mw->wd.height=event->xconfigure.height;
  80     break;
  81   default:
  82     break;
  83   }
  84   return FALSE;
  85 }
  86
  87 void set_def (t_molwin *mw)
  88 {
  89   mw->bShowHydrogen=TRUE;
  90   mw->bond_type=eBFat;
  91   mw->bBoxSelect=TRUE;
  92 }
  93
  94 t_molwin *init_mw(t_x11 *x11,Window Parent,
  95                   int x,int y,int width,int height,
  96                   unsigned long fg,unsigned long bg)
  97 {
  98   t_molwin *mw;
  99
 100   snew(mw,1);
 101   set_def(mw);
 102
 103   InitWin(&mw->wd,x,y,width,height,1,"Mol Window");
 104
 105   mw->wd.Parent=Parent;
 106   mw->wd.self=XCreateSimpleWindow(x11->disp,Parent,x,y,width,height,1,fg,bg);
 107   x11->RegisterCallback(x11,mw->wd.self,Parent,MWCallBack,mw);
 108   x11->SetInputMask(x11,mw->wd.self,
 109                     ExposureMask | StructureNotifyMask |
 110                     ButtonPressMask);
 111   return mw;
 112 }
 113
 114 void map_mw(t_x11 *x11,t_molwin *mw)
 115 {
 116   XMapWindow(x11->disp,mw->wd.self);
 117 }
 118
 119 bool toggle_hydrogen(t_x11 *x11,t_molwin *mw)
 120 {
 121   mw->bShowHydrogen=!mw->bShowHydrogen;
 122   ExposeWin(x11->disp,mw->wd.self);
 123
 124   return mw->bShowHydrogen;
 125 }
 126
 127 void set_bond_type(t_x11 *x11,t_molwin *mw,int bt)
 128 {
 129   if (bt != mw->bond_type) {
 130     mw->bond_type=bt;
 131     ExposeWin(x11->disp,mw->wd.self);
 132   }
 133 }
 134
 135 bool toggle_box (t_x11 *x11,t_molwin *mw)
 136 {
 137   mw->bBoxSelect =! mw->bBoxSelect;
 138   ExposeWin(x11->disp,mw->wd.self);
 139
 140   return mw->bBoxSelect;
 141 }
 142
 143 void done_mw(t_x11 *x11,t_molwin *mw)
 144 {
 145   x11->UnRegisterCallback(x11,mw->wd.self);
 146   sfree(mw);
 147 }
 148
 149 static void draw_atom(Display *disp,Window w,GC gc,
 150                       atom_id ai,iv2 vec2[],unsigned long col[],int size[],
 151                       bool bBall,bool bPlus)
 152 {
 153   int xi,yi;
 154
 155   xi=vec2[ai][XX];
 156   yi=vec2[ai][YY];
 157   XSetForeground(disp,gc,col[ai]);
 158   if (bBall) {
 159     XFillCircle(disp,w,gc,xi,yi,size[ai]-1);
 160     XSetForeground(disp,gc,BLACK);
 161     XDrawCircle(disp,w,gc,xi,yi,size[ai]);
 162     /*    XSetForeground(disp,gc,WHITE);
 163           XFillCircle(disp,w,gc,xi+4,yi-4,4); */
 164   }
 165   else if (bPlus) {
 166     XDrawLine(disp,w,gc,xi-MSIZE,yi,xi+MSIZE+1,yi);
 167     XDrawLine(disp,w,gc,xi,yi-MSIZE,xi,yi+MSIZE+1);
 168   }
 169   else
 170     XDrawLine(disp,w,gc,xi-1,yi,xi+1,yi);
 171
 172 }
 173
 174 /* Global variables */
 175 static rvec gl_fbox,gl_hbox,gl_mhbox;
 176
 177 static void init_pbc(matrix box)
 178 {
 179   int i;
 180
 181   for(i=0; (i<DIM); i++) {
 182     gl_fbox[i]  =  box[i][i];
 183     gl_hbox[i]  =  gl_fbox[i]*0.5;
 184     gl_mhbox[i] = -gl_hbox[i];
 185   }
 186 }
 187
 188 static bool local_pbc_dx(rvec x1, rvec x2)
 189 {
 190   int  i;
 191   real dx;
 192
 193   for(i=0; (i<DIM); i++) {
 194     dx=x1[i]-x2[i];
 195     if (dx > gl_hbox[i])
 196       return FALSE;
 197     else if (dx <= gl_mhbox[i])
 198       return FALSE;
 199   }
 200   return TRUE;
 201 }
 202
 203 static void draw_bond(Display *disp,Window w,GC gc,
 204                       atom_id ai,atom_id aj,iv2 vec2[],
 205                       rvec x[],unsigned long col[],int size[],bool bBalls)
 206 {
 207   unsigned long   ic,jc;
 208   int     xi,yi,xj,yj;
 209   int     xm,ym;
 210
 211   if (bBalls) {
 212     draw_atom(disp,w,gc,ai,vec2,col,size,TRUE,FALSE);
 213     draw_atom(disp,w,gc,aj,vec2,col,size,TRUE,FALSE);
 214   }
 215   else {
 216     if (local_pbc_dx(x[ai],x[aj])) {
 217       ic=col[ai];
 218       jc=col[aj];
 219       xi=vec2[ai][XX];
 220       yi=vec2[ai][YY];
 221       xj=vec2[aj][XX];
 222       yj=vec2[aj][YY];
 223
 224       if (ic != jc) {
 225         xm=(xi+xj) >> 1;
 226         ym=(yi+yj) >> 1;
 227
 228         XSetForeground(disp,gc,ic);
 229         XDrawLine(disp,w,gc,xi,yi,xm,ym);
 230         XSetForeground(disp,gc,jc);
 231         XDrawLine(disp,w,gc,xm,ym,xj,yj);
 232       }
 233       else {
 234         XSetForeground(disp,gc,ic);
 235         XDrawLine(disp,w,gc,xi,yi,xj,yj);
 236       }
 237     }
 238   }
 239 }
 240
 241 int compare_obj(const void *a,const void *b)
 242 {
 243   t_object *oa,*ob;
 244   real     z;
 245
 246   oa=(t_object *)a;
 247   ob=(t_object *)b;
 248
 249   z=oa->z-ob->z;
 250
 251   if (z < 0)
 252     return 1;
 253   else if (z > 0)
 254     return -1;
 255   else
 256     return 0;
 257 }
 258
 259 void create_visibility(t_manager *man)
 260 {
 261   t_object *obj;
 262   int       i;
 263
 264   for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
 265     if (obj->eV != eVHidden) {
 266       man->bVis[obj->ai]=TRUE;
 267       switch (obj->eO) {
 268       case eOBond:
 269       case eOHBond:
 270         man->bVis[obj->aj]=TRUE;
 271         break;
 272       default:
 273         break;
 274       }
 275     }
 276 }
 277
 278 void z_fill(t_manager *man, real *zz)
 279 {
 280   t_object *obj;
 281   int       i;
 282
 283   for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
 284     switch (obj->eO) {
 285     case eOSingle:
 286       obj->z = zz[obj->ai];
 287       break;
 288     case eOBond:
 289     case eOHBond:
 290       obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
 291       break;
 292     default:
 293       break;
 294     }
 295 }
 296
 297 int filter_vis(t_manager *man)
 298 {
 299   int      i,nobj,nvis,nhide;
 300   atom_id  ai;
 301   bool     bAdd,*bVis;
 302   t_object *obj;
 303   t_object *newobj;
 304
 305   nobj=man->nobj;
 306   snew(newobj,nobj);
 307   obj=man->obj;
 308   bVis=man->bVis;
 309   nvis=0;
 310   nhide=nobj-1;
 311   for(i=0; (i<nobj); i++,obj++) {
 312     ai=obj->ai;
 313     bAdd=bVis[ai];
 314     if (bAdd)
 315       if (obj->eO != eOSingle)
 316         bAdd=bVis[obj->aj];
 317     if (bAdd)
 318       newobj[nvis++]=*obj;
 319     else
 320       newobj[nhide--]=*obj;
 321   }
 322   sfree(man->obj);
 323   man->obj=newobj;
 324
 325   return nvis;
 326 }
 327
 328 void draw_objects(Display *disp,Window w,GC gc,int nobj,
 329                   t_object objs[],iv2 vec2[],rvec x[],
 330                   unsigned long col[],int size[],bool bShowHydro,int bond_type,
 331                   bool bPlus)
 332 {
 333   bool     bBalls;
 334   int      i;
 335   t_object *obj;
 336
 337   bBalls=FALSE;
 338   switch (bond_type) {
 339   case eBThin:
 340     XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
 341     break;
 342   case eBFat:
 343     XSetLineAttributes(disp,gc,3,LineSolid,CapNotLast,JoinRound);
 344     break;
 345   case eBVeryFat:
 346     XSetLineAttributes(disp,gc,5,LineSolid,CapNotLast,JoinRound);
 347     break;
 348   case eBSpheres:
 349     bBalls=TRUE;
 350     bPlus=FALSE;
 351     break;
 352   default:
 353     fatal_error(0,"Invalid bond_type selected: %d\n",bond_type);
 354     break;
 355   }
 356   for(i=0; (i<nobj); i++) {
 357     obj=&(objs[i]);
 358     switch (obj->eO) {
 359     case eOSingle:
 360       draw_atom(disp,w,gc,obj->ai,vec2,col,size,bBalls,bPlus);
 361       break;
 362     case eOBond:
 363       draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
 364       break;
 365     case eOHBond:
 366       if (bShowHydro)
 367         draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
 368       break;
 369     default:
 370       break;
 371     }
 372   }
 373   XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
 374 }
 375
 376 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
 377 {
 378   real inv_z;
 379
 380   inv_z=1.0/x4[ZZ];
 381   v2[XX]=x0+sx*x4[XX]*inv_z;
 382   v2[YY]=y0-sy*x4[YY]*inv_z;
 383 }
 384
 385 static void draw_box(t_x11 *x11,Window w,t_3dview *view,matrix box,
 386                      int x0,int y0,real sx,real sy)
 387 {
 388   int  ivec[8][4] =  {
 389     { 0,0,0,1 }, { 1,0,0,1 }, { 1,1,0,1 }, { 0,1,0,1 },
 390     { 0,0,1,1 }, { 1,0,1,1 }, { 1,1,1,1 }, { 0,1,1,1 }
 391   };
 392   int  bonds[12][2] = {
 393     { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
 394     { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
 395     { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
 396   };
 397   int  i,j;
 398   rvec corner[8];
 399   vec4 x4;
 400   iv2  vec2[12];
 401
 402   for (i=0; (i<8); i++) {
 403     for (j=0; (j<DIM); j++)
 404       corner[i][j] = ivec[i][j]*box[j][j];
 405     m4_op(view->proj,corner[i],x4);
 406     v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 407   }
 408   XSetForeground(x11->disp,x11->gc,YELLOW);
 409   for (i=0; (i<12); i++)
 410     XDrawLine(x11->disp,w,x11->gc,
 411               vec2[bonds[i][0]][XX],vec2[bonds[i][0]][YY],
 412               vec2[bonds[i][1]][XX],vec2[bonds[i][1]][YY]);
 413 }
 414
 415 void set_sizes(t_manager *man,real sx,real sy)
 416 {
 417   int  i;
 418
 419   for(i=0; (i<man->natom); i++)
 420     if (man->bVis[i])
 421       man->size[i]=180*man->vdw[i];
 422 }
 423
 424 void draw_mol(t_x11 *x11,t_manager *man)
 425 {
 426   static char tstr[2][20];
 427   static int  ntime=0;
 428   t_windata *win;
 429   t_3dview  *view;
 430   t_molwin  *mw;
 431   int       i,x0,y0,nvis;
 432   iv2       *vec2;
 433   real      sx,sy;
 434   vec4      x4;
 435
 436   if (man->status == -1)
 437     return;
 438
 439   view=man->view;
 440   mw=man->molw;
 441
 442   win=&(mw->wd);
 443
 444   vec2=man->ix;
 445   x0=win->width/2;
 446   y0=win->height/2;
 447   sx=win->width/2*view->sc_x;
 448   sy=win->height/2*view->sc_y;
 449
 450   init_pbc(man->box);
 451
 452   /* create_visibility(man); */
 453
 454   for(i=0; (i<man->natom); i++) {
 455     if (man->bVis[i]) {
 456       m4_op(view->proj,man->x[i],x4);
 457       man->zz[i]=x4[ZZ];
 458       v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
 459     }
 460   }
 461   set_sizes(man,sx,sy);
 462
 463   z_fill (man,man->zz);
 464
 465   /* Start drawing */
 466   XClearWindow(x11->disp,win->self);
 467
 468   /* Draw Time */
 469   sprintf(tstr[ntime],"Time: %.3f ps",man->time);
 470   if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
 471     set_vbtime(x11,man->vbox,tstr[ntime]);
 472     ntime=1-ntime;
 473   }
 474
 475   if (mw->bBoxSelect)
 476     draw_box(x11,win->self,view,man->box,x0,y0,sx,sy);
 477
 478   /* Should sort on Z-Coordinates here! */
 479   nvis=filter_vis(man);
 480   if (nvis && man->bSort)
 481     qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
 482
 483   /* Draw the objects */
 484   draw_objects(x11->disp,win->self,x11->gc,
 485                nvis,man->obj,man->ix,man->x,man->col,man->size,
 486                mw->bShowHydrogen,mw->bond_type,man->bPlus);
 487
 488   /* Draw the labels */
 489   XSetForeground(x11->disp,x11->gc,WHITE);
 490   for(i=0; (i<man->natom); i++) {
 491     if (man->bLabel[i] && man->bVis[i]) {
 492       XDrawString(x11->disp,win->self,x11->gc,vec2[i][XX]+2,vec2[i][YY]-2,
 493                   man->szLab[i],strlen(man->szLab[i]));
 494     }
 495   }
 496
 497   XSetForeground(x11->disp,x11->gc,x11->fg);
 498 }
 499