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49 #include "gmx_fatal.h"
59 static gmx_bool MWCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
67 letter.type=ClientMessage;
68 letter.xclient.display=x11->disp;
69 letter.xclient.window=To;
70 letter.xclient.message_type=0;
71 letter.xclient.format=32;
74 /* Do Not draw anything, but signal parent instead, he will
77 letter.xclient.data.l[0]=IDDRAWMOL;
78 letter.xclient.data.l[1]=Button1;
79 XSendEvent(x11->disp,To,True,0,&letter);
83 printf("Molwindow: Buttonpress\n");
85 letter.xclient.data.l[0]=IDLABEL;
86 letter.xclient.data.l[1]=(long)event->xbutton.button;
87 letter.xclient.data.l[2]=event->xbutton.x;
88 letter.xclient.data.l[3]=event->xbutton.y;
89 XSendEvent(x11->disp,To,True,0,&letter);
92 mw->wd.width=event->xconfigure.width;
93 mw->wd.height=event->xconfigure.height;
101 void set_def (t_molwin *mw,int ePBC,matrix box)
103 mw->bShowHydrogen=TRUE;
107 mw->realbox=TRICLINIC(box) ? esbTri : esbRect;
110 t_molwin *init_mw(t_x11 *x11,Window Parent,
111 int x,int y,int width,int height,
112 unsigned long fg,unsigned long bg,
118 set_def(mw,ePBC,box);
120 InitWin(&mw->wd,x,y,width,height,1,"Mol Window");
122 mw->wd.Parent=Parent;
123 mw->wd.self=XCreateSimpleWindow(x11->disp,Parent,x,y,width,height,1,fg,bg);
124 x11->RegisterCallback(x11,mw->wd.self,Parent,MWCallBack,mw);
125 x11->SetInputMask(x11,mw->wd.self,
126 ExposureMask | StructureNotifyMask |
131 void map_mw(t_x11 *x11,t_molwin *mw)
133 XMapWindow(x11->disp,mw->wd.self);
136 gmx_bool toggle_hydrogen(t_x11 *x11,t_molwin *mw)
138 mw->bShowHydrogen=!mw->bShowHydrogen;
139 ExposeWin(x11->disp,mw->wd.self);
141 return mw->bShowHydrogen;
144 void set_bond_type(t_x11 *x11,t_molwin *mw,int bt)
146 if (bt != mw->bond_type) {
148 ExposeWin(x11->disp,mw->wd.self);
152 void set_box_type (t_x11 *x11,t_molwin *mw,int bt)
155 fprintf(stderr,"mw->boxtype = %d, bt = %d\n",mw->boxtype,bt);
157 if (bt != mw->boxtype) {
158 if ((bt==esbTrunc && mw->realbox==esbTri) || bt==esbTri || bt==esbNone) {
160 ExposeWin(x11->disp,mw->wd.self);
162 fprintf(stderr,"Can not change rectangular box to truncated octahedron\n");
166 void done_mw(t_x11 *x11,t_molwin *mw)
168 x11->UnRegisterCallback(x11,mw->wd.self);
172 static void draw_atom(Display *disp,Window w,GC gc,
173 atom_id ai,iv2 vec2[],unsigned long col[],int size[],
174 gmx_bool bBall,gmx_bool bPlus)
180 XSetForeground(disp,gc,col[ai]);
182 XFillCircle(disp,w,gc,xi,yi,size[ai]-1);
183 XSetForeground(disp,gc,BLACK);
184 XDrawCircle(disp,w,gc,xi,yi,size[ai]);
185 /* XSetForeground(disp,gc,WHITE);
186 XFillCircle(disp,w,gc,xi+4,yi-4,4); */
189 XDrawLine(disp,w,gc,xi-MSIZE,yi,xi+MSIZE+1,yi);
190 XDrawLine(disp,w,gc,xi,yi-MSIZE,xi,yi+MSIZE+1);
193 XDrawLine(disp,w,gc,xi-1,yi,xi+1,yi);
197 /* Global variables */
198 static rvec gl_fbox,gl_hbox,gl_mhbox;
200 static void my_init_pbc(matrix box)
204 for(i=0; (i<DIM); i++) {
205 gl_fbox[i] = box[i][i];
206 gl_hbox[i] = gl_fbox[i]*0.5;
207 gl_mhbox[i] = -gl_hbox[i];
211 static gmx_bool local_pbc_dx(rvec x1, rvec x2)
216 for(i=0; (i<DIM); i++) {
220 else if (dx <= gl_mhbox[i])
226 static void draw_bond(Display *disp,Window w,GC gc,
227 atom_id ai,atom_id aj,iv2 vec2[],
228 rvec x[],unsigned long col[],int size[],gmx_bool bBalls)
235 draw_atom(disp,w,gc,ai,vec2,col,size,TRUE,FALSE);
236 draw_atom(disp,w,gc,aj,vec2,col,size,TRUE,FALSE);
239 if (local_pbc_dx(x[ai],x[aj])) {
251 XSetForeground(disp,gc,ic);
252 XDrawLine(disp,w,gc,xi,yi,xm,ym);
253 XSetForeground(disp,gc,jc);
254 XDrawLine(disp,w,gc,xm,ym,xj,yj);
257 XSetForeground(disp,gc,ic);
258 XDrawLine(disp,w,gc,xi,yi,xj,yj);
264 int compare_obj(const void *a,const void *b)
282 void create_visibility(t_manager *man)
287 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
288 if (obj->eV != eVHidden) {
289 man->bVis[obj->ai]=TRUE;
293 man->bVis[obj->aj]=TRUE;
301 void z_fill(t_manager *man, real *zz)
306 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
309 obj->z = zz[obj->ai];
313 obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
320 int filter_vis(t_manager *man)
322 int i,nobj,nvis,nhide;
334 for(i=0; (i<nobj); i++,obj++) {
338 if (obj->eO != eOSingle)
343 newobj[nhide--]=*obj;
351 void draw_objects(Display *disp,Window w,GC gc,int nobj,
352 t_object objs[],iv2 vec2[],rvec x[],
353 unsigned long col[],int size[],gmx_bool bShowHydro,int bond_type,
363 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
366 XSetLineAttributes(disp,gc,3,LineSolid,CapNotLast,JoinRound);
369 XSetLineAttributes(disp,gc,5,LineSolid,CapNotLast,JoinRound);
376 gmx_fatal(FARGS,"Invalid bond_type selected: %d\n",bond_type);
379 for(i=0; (i<nobj); i++) {
383 draw_atom(disp,w,gc,obj->ai,vec2,col,size,bBalls,bPlus);
386 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
390 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
396 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
399 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
404 v2[XX]=x0+sx*x4[XX]*inv_z;
405 v2[YY]=y0-sy*x4[YY]*inv_z;
408 static void draw_box(t_x11 *x11,Window w,t_3dview *view,matrix box,
409 int x0,int y0,real sx,real sy,int boxtype)
412 { 0,0,0 }, { 1,0,0 }, { 1,1,0 }, { 0,1,0 },
413 { 0,0,1 }, { 1,0,1 }, { 1,1,1 }, { 0,1,1 }
415 int tr_bonds[12][2] = {
416 { 0,1 }, { 1,2 }, { 2,3 }, { 3,0 },
417 { 4,5 }, { 5,6 }, { 6,7 }, { 7,4 },
418 { 0,4 }, { 1,5 }, { 2,6 }, { 3,7 }
420 static int *edge=NULL;
422 rvec corner[NCUCEDGE],box_center;
424 iv2 vec2[NCUCEDGE],tv2;
426 calc_box_center(view->ecenter,box,box_center);
427 if (boxtype == esbTrunc) {
428 calc_compact_unitcell_vertices(view->ecenter,box,corner);
430 edge = compact_unitcell_edges();
432 for(i=0; (i<NCUCEDGE); i++) {
433 m4_op(view->proj,corner[i],x4);
434 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
436 XSetForeground(x11->disp,x11->gc,YELLOW);
437 for (i=0; i<NCUCEDGE; i++) {
440 XDrawLine(x11->disp,w,x11->gc,
441 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
445 if (boxtype == esbRect)
446 for(j=0; (j<DIM); j++)
447 box_center[j] -= 0.5*box[j][j];
449 for(i=0; (i<DIM); i++)
450 for(j=0; (j<DIM); j++)
451 box_center[j] -= 0.5*box[i][j];
452 for (i=0; (i<8); i++) {
453 clear_rvec(corner[i]);
454 for (j=0; (j<DIM); j++) {
455 if (boxtype == esbTri) {
456 for (k=0; (k<DIM); k++)
457 corner[i][k] += rect_tri[i][j]*box[j][k];
460 corner[i][j] = rect_tri[i][j]*box[j][j];
462 rvec_inc(corner[i],box_center);
463 m4_op(view->proj,corner[i],x4);
464 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
467 pr_rvecs(debug,0,"box",box,DIM);
468 pr_rvecs(debug,0,"corner",corner,8);
470 XSetForeground(x11->disp,x11->gc,YELLOW);
471 for (i=0; (i<12); i++) {
474 XDrawLine(x11->disp,w,x11->gc,
475 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
480 void set_sizes(t_manager *man,real sx,real sy)
484 for(i=0; (i<man->natom); i++)
486 man->size[i]=180*man->vdw[i];
489 void draw_mol(t_x11 *x11,t_manager *man)
491 static char tstr[2][20];
512 sx=win->width/2*view->sc_x;
513 sy=win->height/2*view->sc_y;
515 my_init_pbc(man->box);
517 /* create_visibility(man); */
519 for(i=0; (i<man->natom); i++) {
521 m4_op(view->proj,man->x[i],x4);
523 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
526 set_sizes(man,sx,sy);
528 z_fill (man,man->zz);
531 XClearWindow(x11->disp,win->self);
534 sprintf(tstr[ntime],"Time: %.3f ps",man->time);
535 if (strcmp(tstr[ntime],tstr[1-ntime]) != 0) {
536 set_vbtime(x11,man->vbox,tstr[ntime]);
540 if (mw->boxtype != esbNone)
541 draw_box(x11,win->self,view,man->box,x0,y0,sx,sy,mw->boxtype);
543 /* Should sort on Z-Coordinates here! */
544 nvis=filter_vis(man);
545 if (nvis && man->bSort)
546 qsort(man->obj,nvis,sizeof(man->obj[0]),compare_obj);
548 /* Draw the objects */
549 draw_objects(x11->disp,win->self,x11->gc,
550 nvis,man->obj,man->ix,man->x,man->col,man->size,
551 mw->bShowHydrogen,mw->bond_type,man->bPlus);
553 /* Draw the labels */
554 XSetForeground(x11->disp,x11->gc,WHITE);
555 for(i=0; (i<man->natom); i++) {
556 if (man->bLabel[i] && man->bVis[i]) {
557 XDrawString(x11->disp,win->self,x11->gc,vec2[i][XX]+2,vec2[i][YY]-2,
558 man->szLab[i],strlen(man->szLab[i]));
562 XSetForeground(x11->disp,x11->gc,x11->fg);