4 * This source code is part of
8 * GROningen MAchine for Chemical Simulations
12 * Copyright (c) 1991-2001
13 * BIOSON Research Institute, Dept. of Biophysical Chemistry
14 * University of Groningen, The Netherlands
16 * This program is free software; you can redistribute it and/or
17 * modify it under the terms of the GNU General Public License
18 * as published by the Free Software Foundation; either version 2
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34 * Giving Russians Opium May Alter Current Situation
36 static char *SRCID_nmol_c = "$Id$";
55 static bool MWCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
63 letter.type=ClientMessage;
64 letter.xclient.display=x11->disp;
65 letter.xclient.window=To;
66 letter.xclient.message_type=0;
67 letter.xclient.format=32;
70 /* Do Not draw anything, but signal parent instead, he will
73 letter.xclient.data.l[0]=IDDRAWMOL;
74 letter.xclient.data.l[1]=Button1;
75 XSendEvent(x11->disp,To,True,0,&letter);
79 printf("Molwindow: Buttonpress\n");
81 letter.xclient.data.l[0]=IDLABEL;
82 letter.xclient.data.l[1]=(long)event->xbutton.button;
83 letter.xclient.data.l[2]=event->xbutton.x;
84 letter.xclient.data.l[3]=event->xbutton.y;
85 XSendEvent(x11->disp,To,True,0,&letter);
88 mw->wd.width=event->xconfigure.width;
89 mw->wd.height=event->xconfigure.height;
97 void set_def (t_molwin *mw,matrix box)
99 mw->bShowHydrogen=TRUE;
102 mw->realbox=TRICLINIC(box) ? esbTri : esbRect;
105 t_molwin *init_mw(t_x11 *x11,Window Parent,
106 int x,int y,int width,int height,
107 unsigned long fg,unsigned long bg,
115 InitWin(&mw->wd,x,y,width,height,1,"Mol Window");
117 mw->wd.Parent=Parent;
118 mw->wd.self=XCreateSimpleWindow(x11->disp,Parent,x,y,width,height,1,fg,bg);
119 x11->RegisterCallback(x11,mw->wd.self,Parent,MWCallBack,mw);
120 x11->SetInputMask(x11,mw->wd.self,
121 ExposureMask | StructureNotifyMask |
126 void map_mw(t_x11 *x11,t_molwin *mw)
128 XMapWindow(x11->disp,mw->wd.self);
131 bool toggle_hydrogen(t_x11 *x11,t_molwin *mw)
133 mw->bShowHydrogen=!mw->bShowHydrogen;
134 ExposeWin(x11->disp,mw->wd.self);
136 return mw->bShowHydrogen;
139 void set_bond_type(t_x11 *x11,t_molwin *mw,int bt)
141 if (bt != mw->bond_type) {
143 ExposeWin(x11->disp,mw->wd.self);
147 void set_box_type (t_x11 *x11,t_molwin *mw,int bt)
150 fprintf(stderr,"mw->boxtype = %d, bt = %d\n",mw->boxtype,bt);
152 if (bt != mw->boxtype) {
153 if ((((bt == esbTrunc) || (bt == esbTri)) &&
154 (mw->realbox == esbTri)) || (bt == esbNone)) {
156 ExposeWin(x11->disp,mw->wd.self);
159 fprintf(stderr,"Can not change rectangular box to triclinic or truncated octahedron\n");
163 void done_mw(t_x11 *x11,t_molwin *mw)
165 x11->UnRegisterCallback(x11,mw->wd.self);
169 static void draw_atom(Display *disp,Window w,GC gc,
170 atom_id ai,iv2 vec2[],unsigned long col[],int size[],
171 bool bBall,bool bPlus)
177 XSetForeground(disp,gc,col[ai]);
179 XFillCircle(disp,w,gc,xi,yi,size[ai]-1);
180 XSetForeground(disp,gc,BLACK);
181 XDrawCircle(disp,w,gc,xi,yi,size[ai]);
182 /* XSetForeground(disp,gc,WHITE);
183 XFillCircle(disp,w,gc,xi+4,yi-4,4); */
186 XDrawLine(disp,w,gc,xi-MSIZE,yi,xi+MSIZE+1,yi);
187 XDrawLine(disp,w,gc,xi,yi-MSIZE,xi,yi+MSIZE+1);
190 XDrawLine(disp,w,gc,xi-1,yi,xi+1,yi);
194 /* Global variables */
195 static rvec gl_fbox,gl_hbox,gl_mhbox;
197 static void my_init_pbc(matrix box)
201 for(i=0; (i<DIM); i++) {
202 gl_fbox[i] = box[i][i];
203 gl_hbox[i] = gl_fbox[i]*0.5;
204 gl_mhbox[i] = -gl_hbox[i];
208 static bool local_pbc_dx(rvec x1, rvec x2)
213 for(i=0; (i<DIM); i++) {
217 else if (dx <= gl_mhbox[i])
223 static void draw_bond(Display *disp,Window w,GC gc,
224 atom_id ai,atom_id aj,iv2 vec2[],
225 rvec x[],unsigned long col[],int size[],bool bBalls)
232 draw_atom(disp,w,gc,ai,vec2,col,size,TRUE,FALSE);
233 draw_atom(disp,w,gc,aj,vec2,col,size,TRUE,FALSE);
236 if (local_pbc_dx(x[ai],x[aj])) {
248 XSetForeground(disp,gc,ic);
249 XDrawLine(disp,w,gc,xi,yi,xm,ym);
250 XSetForeground(disp,gc,jc);
251 XDrawLine(disp,w,gc,xm,ym,xj,yj);
254 XSetForeground(disp,gc,ic);
255 XDrawLine(disp,w,gc,xi,yi,xj,yj);
261 int compare_obj(const void *a,const void *b)
279 void create_visibility(t_manager *man)
284 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
285 if (obj->eV != eVHidden) {
286 man->bVis[obj->ai]=TRUE;
290 man->bVis[obj->aj]=TRUE;
298 void z_fill(t_manager *man, real *zz)
303 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
306 obj->z = zz[obj->ai];
310 obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
317 int filter_vis(t_manager *man)
319 int i,nobj,nvis,nhide;
331 for(i=0; (i<nobj); i++,obj++) {
335 if (obj->eO != eOSingle)
340 newobj[nhide--]=*obj;
348 void draw_objects(Display *disp,Window w,GC gc,int nobj,
349 t_object objs[],iv2 vec2[],rvec x[],
350 unsigned long col[],int size[],bool bShowHydro,int bond_type,
360 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
363 XSetLineAttributes(disp,gc,3,LineSolid,CapNotLast,JoinRound);
366 XSetLineAttributes(disp,gc,5,LineSolid,CapNotLast,JoinRound);
373 fatal_error(0,"Invalid bond_type selected: %d\n",bond_type);
376 for(i=0; (i<nobj); i++) {
380 draw_atom(disp,w,gc,obj->ai,vec2,col,size,bBalls,bPlus);
383 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
387 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
393 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
396 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
401 v2[XX]=x0+sx*x4[XX]*inv_z;
402 v2[YY]=y0-sy*x4[YY]*inv_z;
405 static void draw_box(t_x11 *x11,Window w,t_3dview *view,matrix box,
406 int x0,int y0,real sx,real sy,int boxtype)
409 { 0,0,0 }, { 1,0,0 }, { 1,1,0 }, { 0,1,0 },
410 { 0,0,1 }, { 1,0,1 }, { 1,1,1 }, { 0,1,1 }
412 int tr_bonds[12][2] = {
413 { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
414 { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
415 { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
417 static int *edge=NULL;
419 rvec corner[NCUCEDGE],box_center;
421 iv2 vec2[NCUCEDGE],tv2;
423 calc_box_center(box,box_center);
424 if (boxtype == esbTrunc) {
425 calc_compact_unitcell_vertices(box,corner);
427 edge = compact_unitcell_edges();
429 for(i=0; (i<NCUCEDGE); i++) {
430 m4_op(view->proj,corner[i],x4);
431 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
433 XSetForeground(x11->disp,x11->gc,YELLOW);
434 for (i=0; i<NCUCEDGE; i++) {
437 XDrawLine(x11->disp,w,x11->gc,
438 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
442 if (boxtype == esbRect)
443 for(j=0; (j<DIM); j++)
444 box_center[j] -= 0.5*box[j][j];
446 for(i=0; (i<DIM); i++)
447 for(j=0; (j<DIM); j++)
448 box_center[j] -= 0.5*box[i][j];
449 for (i=0; (i<8); i++) {
450 clear_rvec(corner[i]);
451 for (j=0; (j<DIM); j++) {
452 if (boxtype == esbTri) {
453 for (k=0; (k<DIM); k++)
454 corner[i][k] += rect_tri[i][j]*box[j][k];
457 corner[i][j] = rect_tri[i][j]*box[j][j];
459 rvec_inc(corner[i],box_center);
460 m4_op(view->proj,corner[i],x4);
461 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
464 pr_rvecs(debug,0,"box",box,DIM);
465 pr_rvecs(debug,0,"corner",corner,8);
467 XSetForeground(x11->disp,x11->gc,YELLOW);
468 for (i=0; (i<12); i++) {
471 XDrawLine(x11->disp,w,x11->gc,
472 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
477 void set_sizes(t_manager *man,real sx,real sy)
481 for(i=0; (i<man->natom); i++)
483 man->size[i]=180*man->vdw[i];
486 void draw_mol(t_x11 *x11,t_manager *man)
488 static char tstr[2][20];
498 if (man->status == -1)
509 sx=win->width/2*view->sc_x;
510 sy=win->height/2*view->sc_y;
512 my_init_pbc(man->box);
514 /* create_visibility(man); */
516 for(i=0; (i<man->natom); i++) {
518 m4_op(view->proj,man->x[i],x4);
520 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
523 set_sizes(man,sx,sy);
525 z_fill (man,man->zz);
528 XClearWindow(x11->disp,win->self);
531 sprintf(tstr[ntime],"Time: %.3f ps",man->time);
532 if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
533 set_vbtime(x11,man->vbox,tstr[ntime]);
537 if (mw->boxtype != esbNone)
538 draw_box(x11,win->self,view,man->box,x0,y0,sx,sy,mw->boxtype);
540 /* Should sort on Z-Coordinates here! */
541 nvis=filter_vis(man);
542 if (nvis && man->bSort)
543 qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
545 /* Draw the objects */
546 draw_objects(x11->disp,win->self,x11->gc,
547 nvis,man->obj,man->ix,man->x,man->col,man->size,
548 mw->bShowHydrogen,mw->bond_type,man->bPlus);
550 /* Draw the labels */
551 XSetForeground(x11->disp,x11->gc,WHITE);
552 for(i=0; (i<man->natom); i++) {
553 if (man->bLabel[i] && man->bVis[i]) {
554 XDrawString(x11->disp,win->self,x11->gc,vec2[i][XX]+2,vec2[i][YY]-2,
555 man->szLab[i],strlen(man->szLab[i]));
559 XSetForeground(x11->disp,x11->gc,x11->fg);