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Updated share/top Makefile.am files.
[gromacs/qmmm-gamess-us.git] / src / ngmx / nmol.c
bloba4399a9d4592a0c241ddb3a3a37ec9f094940816
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
23 * inclusion in the official distribution, but derived work must not
24 * be called official GROMACS. Details are found in the README & COPYING
25 * files - if they are missing, get the official version at www.gromacs.org.
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 "vec.h"
51 #include "txtdump.h"
52 #include "pbc.h"
53
54 #define MSIZE 4
55
56 static bool MWCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
57 {
58 t_molwin *mw;
59 Window To;
60 XEvent letter;
61
62 mw=(t_molwin *)data;
63 To=mw->wd.Parent;
64 letter.type=ClientMessage;
65 letter.xclient.display=x11->disp;
66 letter.xclient.window=To;
67 letter.xclient.message_type=0;
68 letter.xclient.format=32;
69 switch(event->type) {
70 case Expose:
71 /* Do Not draw anything, but signal parent instead, he will
72 * coordinate drawing.
73 */
74 letter.xclient.data.l[0]=IDDRAWMOL;
75 letter.xclient.data.l[1]=Button1;
76 XSendEvent(x11->disp,To,True,0,&letter);
77 break;
78 case ButtonPress:
79 #ifdef DEBUG
80 printf("Molwindow: Buttonpress\n");
81 #endif
82 letter.xclient.data.l[0]=IDLABEL;
83 letter.xclient.data.l[1]=(long)event->xbutton.button;
84 letter.xclient.data.l[2]=event->xbutton.x;
85 letter.xclient.data.l[3]=event->xbutton.y;
86 XSendEvent(x11->disp,To,True,0,&letter);
87 break;
88 case ConfigureNotify:
89 mw->wd.width=event->xconfigure.width;
90 mw->wd.height=event->xconfigure.height;
91 break;
92 default:
93 break;
94 }
95 return FALSE;
96 }
97
98 void set_def (t_molwin *mw,int ePBC,matrix box)
99 {
100 mw->bShowHydrogen=TRUE;
101 mw->bond_type=eBFat;
102 mw->ePBC=ePBC;
103 mw->boxtype=esbRect;
104 mw->realbox=TRICLINIC(box) ? esbTri : esbRect;
105 }
106
107 t_molwin *init_mw(t_x11 *x11,Window Parent,
108 int x,int y,int width,int height,
109 unsigned long fg,unsigned long bg,
110 int ePBC,matrix box)
111 {
112 t_molwin *mw;
113
114 snew(mw,1);
115 set_def(mw,ePBC,box);
116
117 InitWin(&mw->wd,x,y,width,height,1,"Mol Window");
118
119 mw->wd.Parent=Parent;
120 mw->wd.self=XCreateSimpleWindow(x11->disp,Parent,x,y,width,height,1,fg,bg);
121 x11->RegisterCallback(x11,mw->wd.self,Parent,MWCallBack,mw);
122 x11->SetInputMask(x11,mw->wd.self,
123 ExposureMask | StructureNotifyMask |
124 ButtonPressMask);
125 return mw;
126 }
127
128 void map_mw(t_x11 *x11,t_molwin *mw)
129 {
130 XMapWindow(x11->disp,mw->wd.self);
131 }
132
133 bool toggle_hydrogen(t_x11 *x11,t_molwin *mw)
134 {
135 mw->bShowHydrogen=!mw->bShowHydrogen;
136 ExposeWin(x11->disp,mw->wd.self);
137
138 return mw->bShowHydrogen;
139 }
140
141 void set_bond_type(t_x11 *x11,t_molwin *mw,int bt)
142 {
143 if (bt != mw->bond_type) {
144 mw->bond_type=bt;
145 ExposeWin(x11->disp,mw->wd.self);
146 }
147 }
148
149 void set_box_type (t_x11 *x11,t_molwin *mw,int bt)
150 {
151 #ifdef DEBUG
152 fprintf(stderr,"mw->boxtype = %d, bt = %d\n",mw->boxtype,bt);
153 #endif
154 if (bt != mw->boxtype) {
155 if ((bt==esbTrunc && mw->realbox==esbTri) || bt==esbTri || bt==esbNone) {
156 mw->boxtype = bt;
157 ExposeWin(x11->disp,mw->wd.self);
158 } else
159 fprintf(stderr,"Can not change rectangular box to truncated octahedron\n");
160 }
161 }
162
163 void done_mw(t_x11 *x11,t_molwin *mw)
164 {
165 x11->UnRegisterCallback(x11,mw->wd.self);
166 sfree(mw);
167 }
168
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)
172 {
173 int xi,yi;
174
175 xi=vec2[ai][XX];
176 yi=vec2[ai][YY];
177 XSetForeground(disp,gc,col[ai]);
178 if (bBall) {
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); */
184 }
185 else if (bPlus) {
186 XDrawLine(disp,w,gc,xi-MSIZE,yi,xi+MSIZE+1,yi);
187 XDrawLine(disp,w,gc,xi,yi-MSIZE,xi,yi+MSIZE+1);
188 }
189 else
190 XDrawLine(disp,w,gc,xi-1,yi,xi+1,yi);
191
192 }
193
194 /* Global variables */
195 static rvec gl_fbox,gl_hbox,gl_mhbox;
196
197 static void my_init_pbc(matrix box)
198 {
199 int i;
200
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];
205 }
206 }
207
208 static bool local_pbc_dx(rvec x1, rvec x2)
209 {
210 int i;
211 real dx;
212
213 for(i=0; (i<DIM); i++) {
214 dx=x1[i]-x2[i];
215 if (dx > gl_hbox[i])
216 return FALSE;
217 else if (dx <= gl_mhbox[i])
218 return FALSE;
219 }
220 return TRUE;
221 }
222
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)
226 {
227 unsigned long ic,jc;
228 int xi,yi,xj,yj;
229 int xm,ym;
230
231 if (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);
234 }
235 else {
236 if (local_pbc_dx(x[ai],x[aj])) {
237 ic=col[ai];
238 jc=col[aj];
239 xi=vec2[ai][XX];
240 yi=vec2[ai][YY];
241 xj=vec2[aj][XX];
242 yj=vec2[aj][YY];
243
244 if (ic != jc) {
245 xm=(xi+xj) >> 1;
246 ym=(yi+yj) >> 1;
247
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);
252 }
253 else {
254 XSetForeground(disp,gc,ic);
255 XDrawLine(disp,w,gc,xi,yi,xj,yj);
256 }
257 }
258 }
259 }
260
261 int compare_obj(const void *a,const void *b)
262 {
263 t_object *oa,*ob;
264 real z;
265
266 oa=(t_object *)a;
267 ob=(t_object *)b;
268
269 z=oa->z-ob->z;
270
271 if (z < 0)
272 return 1;
273 else if (z > 0)
274 return -1;
275 else
276 return 0;
277 }
278
279 void create_visibility(t_manager *man)
280 {
281 t_object *obj;
282 int i;
283
284 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
285 if (obj->eV != eVHidden) {
286 man->bVis[obj->ai]=TRUE;
287 switch (obj->eO) {
288 case eOBond:
289 case eOHBond:
290 man->bVis[obj->aj]=TRUE;
291 break;
292 default:
293 break;
294 }
295 }
296 }
297
298 void z_fill(t_manager *man, real *zz)
299 {
300 t_object *obj;
301 int i;
302
303 for(i=0,obj=man->obj; (i<man->nobj); i++,obj++)
304 switch (obj->eO) {
305 case eOSingle:
306 obj->z = zz[obj->ai];
307 break;
308 case eOBond:
309 case eOHBond:
310 obj->z = (zz[obj->ai] + zz[obj->aj]) * 0.5;
311 break;
312 default:
313 break;
314 }
315 }
316
317 int filter_vis(t_manager *man)
318 {
319 int i,nobj,nvis,nhide;
320 atom_id ai;
321 bool bAdd,*bVis;
322 t_object *obj;
323 t_object *newobj;
324
325 nobj=man->nobj;
326 snew(newobj,nobj);
327 obj=man->obj;
328 bVis=man->bVis;
329 nvis=0;
330 nhide=nobj-1;
331 for(i=0; (i<nobj); i++,obj++) {
332 ai=obj->ai;
333 bAdd=bVis[ai];
334 if (bAdd)
335 if (obj->eO != eOSingle)
336 bAdd=bVis[obj->aj];
337 if (bAdd)
338 newobj[nvis++]=*obj;
339 else
340 newobj[nhide--]=*obj;
341 }
342 sfree(man->obj);
343 man->obj=newobj;
344
345 return nvis;
346 }
347
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,
351 bool bPlus)
352 {
353 bool bBalls;
354 int i;
355 t_object *obj;
356
357 bBalls=FALSE;
358 switch (bond_type) {
359 case eBThin:
360 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
361 break;
362 case eBFat:
363 XSetLineAttributes(disp,gc,3,LineSolid,CapNotLast,JoinRound);
364 break;
365 case eBVeryFat:
366 XSetLineAttributes(disp,gc,5,LineSolid,CapNotLast,JoinRound);
367 break;
368 case eBSpheres:
369 bBalls=TRUE;
370 bPlus=FALSE;
371 break;
372 default:
373 gmx_fatal(FARGS,"Invalid bond_type selected: %d\n",bond_type);
374 break;
375 }
376 for(i=0; (i<nobj); i++) {
377 obj=&(objs[i]);
378 switch (obj->eO) {
379 case eOSingle:
380 draw_atom(disp,w,gc,obj->ai,vec2,col,size,bBalls,bPlus);
381 break;
382 case eOBond:
383 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
384 break;
385 case eOHBond:
386 if (bShowHydro)
387 draw_bond(disp,w,gc,obj->ai,obj->aj,vec2,x,col,size,bBalls);
388 break;
389 default:
390 break;
391 }
392 }
393 XSetLineAttributes(disp,gc,1,LineSolid,CapNotLast,JoinRound);
394 }
395
396 static void v4_to_iv2(vec4 x4,iv2 v2,int x0,int y0,real sx,real sy)
397 {
398 real inv_z;
399
400 inv_z=1.0/x4[ZZ];
401 v2[XX]=x0+sx*x4[XX]*inv_z;
402 v2[YY]=y0-sy*x4[YY]*inv_z;
403 }
404
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)
407 {
408 rvec rect_tri[8] = {
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 }
411 };
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 }
416 };
417 static int *edge=NULL;
418 int i,j,k,i0,i1;
419 rvec corner[NCUCEDGE],box_center;
420 vec4 x4;
421 iv2 vec2[NCUCEDGE],tv2;
422
423 calc_box_center(view->ecenter,box,box_center);
424 if (boxtype == esbTrunc) {
425 calc_compact_unitcell_vertices(view->ecenter,box,corner);
426 if (edge == NULL)
427 edge = compact_unitcell_edges();
428
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);
432 }
433 XSetForeground(x11->disp,x11->gc,YELLOW);
434 for (i=0; i<NCUCEDGE; i++) {
435 i0 = edge[2*i];
436 i1 = edge[2*i+1];
437 XDrawLine(x11->disp,w,x11->gc,
438 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
439 }
440 }
441 else {
442 if (boxtype == esbRect)
443 for(j=0; (j<DIM); j++)
444 box_center[j] -= 0.5*box[j][j];
445 else
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];
455 }
456 else
457 corner[i][j] = rect_tri[i][j]*box[j][j];
458 }
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);
462 }
463 if (debug) {
464 pr_rvecs(debug,0,"box",box,DIM);
465 pr_rvecs(debug,0,"corner",corner,8);
466 }
467 XSetForeground(x11->disp,x11->gc,YELLOW);
468 for (i=0; (i<12); i++) {
469 i0 = tr_bonds[i][0];
470 i1 = tr_bonds[i][1];
471 XDrawLine(x11->disp,w,x11->gc,
472 vec2[i0][XX],vec2[i0][YY],vec2[i1][XX],vec2[i1][YY]);
473 }
474 }
475 }
476
477 void set_sizes(t_manager *man,real sx,real sy)
478 {
479 int i;
480
481 for(i=0; (i<man->natom); i++)
482 if (man->bVis[i])
483 man->size[i]=180*man->vdw[i];
484 }
485
486 void draw_mol(t_x11 *x11,t_manager *man)
487 {
488 static char tstr[2][20];
489 static int ntime=0;
490 t_windata *win;
491 t_3dview *view;
492 t_molwin *mw;
493 int i,x0,y0,nvis;
494 iv2 *vec2;
495 real sx,sy;
496 vec4 x4;
497
498 if (man->status == -1)
499 return;
500
501 view=man->view;
502 mw=man->molw;
503
504 win=&(mw->wd);
505
506 vec2=man->ix;
507 x0=win->width/2;
508 y0=win->height/2;
509 sx=win->width/2*view->sc_x;
510 sy=win->height/2*view->sc_y;
511
512 my_init_pbc(man->box);
513
514 /* create_visibility(man); */
515
516 for(i=0; (i<man->natom); i++) {
517 if (man->bVis[i]) {
518 m4_op(view->proj,man->x[i],x4);
519 man->zz[i]=x4[ZZ];
520 v4_to_iv2(x4,vec2[i],x0,y0,sx,sy);
521 }
522 }
523 set_sizes(man,sx,sy);
524
525 z_fill (man,man->zz);
526
527 /* Start drawing */
528 XClearWindow(x11->disp,win->self);
529
530 /* Draw Time */
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]);
534 ntime=1-ntime;
535 }
536
537 if (mw->boxtype != esbNone)
538 draw_box(x11,win->self,view,man->box,x0,y0,sx,sy,mw->boxtype);
539
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);
544
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);
549
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]));
556 }
557 }
558
559 XSetForeground(x11->disp,x11->gc,x11->fg);
560 }
561
Atempt to write QMMM interface for Gamess-US