src/ngmx/manager.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_manager_c = "$Id$";
  30
  31 #include <sysstuff.h>
  32 #include <string.h>
  33 #include <smalloc.h>
  34 #include <ctype.h>
  35 #include <typedefs.h>
  36 #include <smalloc.h>
  37 #include <tpxio.h>
  38 #include <macros.h>
  39 #include <maths.h>
  40 #include <atomprop.h>
  41 #include <names.h>
  42 #include "manager.h"
  43 #include "futil.h"
  44 #include "pbc.h"
  45 #include "nmol.h"
  46 #include "copyrite.h"
  47 #include "gstat.h"
  48 #include "vec.h"
  49 #include "statutil.h"
  50
  51 static void add_object(t_manager *man,eObject eO,atom_id ai,atom_id aj)
  52 {
  53   srenew(man->obj,++man->nobj);
  54   man->obj[man->nobj-1].eO    = eO;
  55   man->obj[man->nobj-1].eV    = eVNormal;
  56   man->obj[man->nobj-1].color = WHITE;
  57   man->obj[man->nobj-1].ai    = ai;
  58   man->obj[man->nobj-1].aj    = aj;
  59   man->obj[man->nobj-1].z     = 0.0;
  60 }
  61
  62 static void add_bonds(t_manager *man,t_functype func[],
  63                       t_ilist *b,bool bB[])
  64 {
  65   bool    *bH=man->bHydro;
  66   t_iatom *ia;
  67   t_iatom type,ai,aj,ak;
  68   int     i,delta,ftype;
  69
  70 #ifdef DEBUG
  71   fprintf(stderr,"Going to make bonds from an ilist with %d entries\n",b->nr);
  72 #endif
  73   ia=b->iatoms;
  74   for(i=0; (i<b->nr); ) {
  75     type  = ia[0];
  76     ai    = ia[1];
  77     ftype = func[type];
  78     delta = interaction_function[ftype].nratoms;
  79
  80     if (ftype == F_SETTLE) {
  81       aj=ai+1;
  82       ak=ai+2;
  83       bB[ai]=bB[aj]=bB[ak]=TRUE;
  84       add_object(man,eOHBond,ai,aj);
  85       add_object(man,eOHBond,ai,ak);
  86     }
  87     else if ( interaction_function[ftype].flags & IF_CONNECT ) {
  88       aj=ia[2];
  89 #ifdef DEBUG
  90       fprintf(stderr,"Adding bond from %d to %d\n",ai,aj);
  91 #endif
  92       bB[ai]=bB[aj]=TRUE;
  93       if (!(bH[ai] == bH[aj]))
  94         add_object(man,eOHBond,ai,aj);
  95       else if (!bH[ai] && !bH[aj])
  96         add_object(man,eOBond,ai,aj);
  97     }
  98 #ifdef DEBUG
  99     fprintf(stderr,"Type: %5d, delta: %5d\n",type,delta);
 100 #endif
 101     ia += delta+1;
 102     i  += delta+1;
 103   }
 104 }
 105
 106 static void add_bpl(t_manager *man,t_idef *idef,bool bB[])
 107 {
 108   add_bonds(man,idef->functype,&idef->il[F_BONDS],bB);
 109   add_bonds(man,idef->functype,&idef->il[F_G96BONDS],bB);
 110   add_bonds(man,idef->functype,&idef->il[F_MORSE],bB);
 111   add_bonds(man,idef->functype,&idef->il[F_SHAKE],bB);
 112   add_bonds(man,idef->functype,&idef->il[F_SETTLE],bB);
 113 }
 114
 115 static atom_id which_atom(t_manager *man,int x, int y)
 116 {
 117 #define DELTA 5
 118   int i;
 119   iv2 *ix=man->ix;
 120
 121   for(i=0; (i<man->natom); i++) {
 122     if ((abs(ix[i][XX]-x) < DELTA) && (abs(ix[i][YY]-y) < DELTA)) {
 123       if (man->bVis[i])
 124         return (atom_id) i;
 125     }
 126   }
 127   return NO_ATID;
 128 }
 129
 130 static void do_label(t_x11 *x11,t_manager *man,int x,int y,bool bSet)
 131 {
 132   atom_id ai;
 133   unsigned long   col;
 134
 135   if ((ai=which_atom(man,x,y)) != NO_ATID) {
 136     x=man->ix[ai][XX];
 137     y=man->ix[ai][YY];
 138     if (bSet && !man->bLabel[ai]) {
 139       col=WHITE;
 140       man->bLabel[ai]=TRUE;
 141     }
 142     else if (!bSet && man->bLabel[ai]) {
 143       col=BLUE;
 144       man->bLabel[ai]=FALSE;
 145     }
 146     else
 147       return;
 148     XSetForeground(x11->disp,x11->gc,col);
 149     XDrawString(x11->disp,man->molw->wd.self,x11->gc,x+2,y-2,man->szLab[ai],
 150                 strlen(man->szLab[ai]));
 151     XSetForeground(x11->disp,x11->gc,x11->fg);
 152   }
 153 }
 154
 155 static void show_label(t_x11 *x11,t_manager *man,int x,int y)
 156 {
 157   do_label(x11,man,x,y,TRUE);
 158 }
 159
 160 static void hide_label(t_x11 *x11,t_manager *man,int x,int y)
 161 {
 162   do_label(x11,man,x,y,FALSE);
 163 }
 164
 165 void set_file(t_x11 *x11,t_manager *man,char *trajectory,char *status)
 166 {
 167   char         buf[256];
 168   t_tpxheader  sh;
 169   t_atoms      *at;
 170   bool         *bB;
 171   int          i,idum;
 172   real         rdum;
 173
 174   read_tpxheader(status,&sh);
 175   snew(man->ix,sh.natoms);
 176   snew(man->zz,sh.natoms);
 177   snew(man->col,sh.natoms);
 178   snew(man->size,sh.natoms);
 179   snew(man->vdw,sh.natoms);
 180   snew(man->bLabel,sh.natoms);
 181   snew(man->bVis,sh.natoms);
 182   for(i=0; (i<sh.natoms); i++)
 183     man->bVis[i]=FALSE;
 184
 185   man->bPbc=FALSE;
 186
 187   snew(man->szLab,sh.natoms);
 188   snew(man->bHydro,sh.natoms);
 189   snew(bB,sh.natoms);
 190   read_tpx(status,&(man->step),&(man->time),&rdum,NULL,man->box,
 191            &man->natom,NULL,NULL,NULL,&man->top);
 192
 193   man->natom=
 194     read_first_x(&man->status,trajectory,&(man->time),&(man->x),man->box);
 195   man->trajfile=strdup(trajectory);
 196
 197   sprintf(buf,"%s: %s",*man->top.name,cool_quote());
 198   man->title.text=strdup(buf);
 199   man->view=init_view(man->box);
 200   at=&(man->top.atoms);
 201   for(i=0; (i<man->natom); i++) {
 202     char *aname=*(at->atomname[i]);
 203     int  resnr=at->atom[i].resnr;
 204
 205     man->col[i]=Type2Color(aname);
 206     snew(man->szLab[i],20);
 207     sprintf(man->szLab[i],"%s%d, %s",*(at->resname[resnr]),resnr+1,aname);
 208     man->bHydro[i]=(toupper(aname[0])=='H');
 209     if ( man->bHydro[i] )
 210       man->vdw[i]=0;
 211     else
 212       man->vdw[i]=get_vdw(*(at->resname[resnr]),aname,0);
 213   }
 214   add_bpl(man,&(man->top.idef),bB);
 215   for(i=0; (i<man->natom); i++)
 216     if (!bB[i])
 217       add_object(man,eOSingle,(atom_id) i,0);
 218   sfree(bB);
 219
 220   ExposeWin(x11->disp,man->molw->wd.self);
 221 }
 222
 223 void step_message(t_x11 *x11,t_manager *man)
 224 {
 225   XEvent letter;
 226
 227   letter.type=ClientMessage;
 228   letter.xclient.display=x11->disp;
 229   letter.xclient.window=man->wd.self;
 230   letter.xclient.message_type=0;
 231   letter.xclient.format=32;
 232   letter.xclient.data.l[0]=IDSTEP;
 233   letter.xclient.data.l[1]=Button1;
 234   XSendEvent(x11->disp,letter.xclient.window,True,0,&letter);
 235 }
 236
 237 bool ReadMonfile(char *fn,int *nbars, int *bars)
 238 {
 239   FILE *fp;
 240   if ((fp = fopen(fn,"r"))==NULL)
 241     return(FALSE);
 242   else {
 243     for((*nbars)=0; fscanf(fp,"%d",&bars[*nbars])>0; (*nbars)++)
 244       ;
 245     fclose(fp);
 246     return (TRUE);
 247   }
 248 }
 249
 250 static void reset_mols(t_block *mols,matrix box,rvec x[])
 251 {
 252   int  i,aj,m0,m1,j,m;
 253   rvec xcm,icm;
 254   real ix,iy,iz;
 255
 256   for(i=0; (i<mols->nr); i++) {
 257     m0=mols->index[i];
 258     m1=mols->index[i+1];
 259
 260     clear_rvec(xcm);
 261     clear_rvec(icm);
 262
 263     for(j=m0; (j<m1); j++) {
 264       aj=mols->a[j];
 265       rvec_inc(xcm,x[aj]);
 266     }
 267     for(m=0; (m<DIM); m++)
 268       xcm[m]/=(m1-m0);
 269     for(m=0; (m<DIM); m++) {
 270       if (xcm[m] < 0)
 271         icm[m]=box[m][m];
 272       else if (xcm[m] >= box[m][m])
 273         icm[m]=-box[m][m];
 274     }
 275     ix=icm[XX],iy=icm[YY],iz=icm[ZZ];
 276
 277     if ((ix != 0) || (iy != 0) || (iz != 0)) {
 278       for(j=m0; (j<m1); j++) {
 279         aj=mols->a[j];
 280         x[aj][XX]+=ix;
 281         x[aj][YY]+=iy;
 282         x[aj][ZZ]+=iz;
 283       }
 284     }
 285   }
 286 }
 287
 288 static bool step_man(t_manager *man,int *nat)
 289 {
 290   static int  ncount=0;
 291   bool        bEof;
 292   real        rdum;
 293   int         dum;
 294
 295   if (!man->natom) {
 296     fprintf(stderr,"Not initiated yet!");
 297     exit(1);
 298   }
 299   bEof=read_next_x(man->status,&man->time,man->natom,man->x,man->box);
 300   *nat=man->natom;
 301   if (ncount == man->nSkip) {
 302     if (man->bPbc) {
 303       rm_pbc(&(man->top.idef),man->natom,man->box,man->x,man->x);
 304       reset_mols(&(man->top.blocks[ebMOLS]),man->box,man->x);
 305     }
 306     ncount=0;
 307   }
 308   else {
 309     if (man->nSkip > 0) {
 310       ncount++;
 311       return step_man(man,nat);
 312     }
 313   }
 314
 315   return bEof;
 316 }
 317
 318 static void HandleClient(t_x11 *x11,t_manager *man,long data[])
 319 {
 320   int  ID,button,x,y;
 321   bool bPos;
 322   real fac;
 323
 324   ID=data[0];
 325   button=data[1];
 326   x=data[2];
 327   y=data[3];
 328   bPos=(button==Button1);
 329   switch (ID) {
 330   case IDROTX:
 331   case IDROTY:
 332   case IDROTZ:
 333     rotate_3d(man->view,ID-IDROTX,bPos);
 334     draw_mol(x11,man);
 335     break;
 336   case IDZOOM:
 337     if (bPos)
 338       fac=0.8; /* Reduce distance between eye and origin */
 339     else
 340       fac=1.25;
 341
 342     /*  zoom changed to scale by Berk Hess 3-7-96
 343     if (zoom_3d(man->view,fac))
 344       draw_mol(x11,man); */
 345     man->view->sc_x/=fac;
 346     man->view->sc_y/=fac;
 347     draw_mol(x11,man);
 348     break;
 349   case IDTRANSX:
 350   case IDTRANSY:
 351   case IDTRANSZ:
 352     translate_view(man->view,ID-IDTRANSX,bPos);
 353     draw_mol(x11,man);
 354     break;
 355   case IDREWIND:
 356     if (man->status != -1) {
 357       rewind_trj(man->status);
 358       read_next_x(man->status,&(man->time),man->natom,man->x,man->box);
 359       man->bEof=FALSE;
 360       draw_mol(x11,man);
 361     }
 362     break;
 363   case IDSTEP: {
 364     int      nat;
 365
 366     nat=0;
 367     if (!step_man(man,&nat)) {
 368       man->bEof=TRUE;
 369       man->bStop=TRUE;
 370     }
 371     else {
 372       if (nat > 0)
 373         draw_mol(x11,man);
 374     }
 375     break;
 376   }
 377   case IDFF:
 378     man->bStop=FALSE;
 379     break;
 380   case IDSTOP_ANI:
 381     man->bStop=TRUE;
 382     break;
 383   case IDDRAWMOL:
 384     draw_mol(x11,man);
 385     break;
 386   case IDLABEL:
 387     switch (button) {
 388     case Button1:
 389     case Button2:
 390       show_label(x11,man,x,y);
 391       break;
 392     case Button3:
 393       hide_label(x11,man,x,y);
 394       break;
 395     }
 396     break;
 397   default:
 398     break;
 399   }
 400   if (man->bAnimate && !man->bEof && !man->bStop)
 401     step_message(x11,man);
 402 }
 403
 404 static bool TitleCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
 405 {
 406   t_windata *wd;
 407
 408   wd=(t_windata *)data;
 409   switch (event->type) {
 410   case Expose:
 411     if (wd->text && (wd->width > 10)) {
 412       XSetForeground(x11->disp,x11->gc,WHITE);
 413       TextInWin(x11,wd,wd->text,eXCenter,eYCenter);
 414       XDrawLine(x11->disp,wd->self,x11->gc,0,wd->height,
 415                 wd->width,wd->height);
 416     }
 417     break;
 418   case ConfigureNotify:
 419     wd->width=event->xconfigure.width;
 420     wd->height=event->xconfigure.height;
 421     break;
 422   }
 423   return FALSE;
 424 }
 425
 426 static bool ManCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
 427 {
 428   t_manager *man;
 429   int       width,height;
 430
 431   man=(t_manager *)data;
 432   switch(event->type) {
 433   case ConfigureNotify:
 434     width=event->xconfigure.width;
 435     height=event->xconfigure.height;
 436     if ((width!=man->wd.width) || (height!=man->wd.height))
 437       move_man(x11,man,width,height);
 438     break;
 439   case ClientMessage:
 440     HandleClient(x11,man,event->xclient.data.l);
 441     break;
 442   default:
 443     break;
 444   }
 445   return FALSE;
 446 }
 447
 448 void no_labels(t_x11 *x11,t_manager *man)
 449 {
 450   int i;
 451
 452   for(i=0; (i<man->natom); i++)
 453     man->bLabel[i]=FALSE;
 454   draw_mol(x11,man);
 455 }
 456
 457 void move_man(t_x11 *x11,t_manager *man,int width,int height)
 458 {
 459   int x0,y0,mw,mh,hb;
 460   int th;
 461
 462 #ifdef DEBUG
 463   fprintf(stderr,"Move manager %dx%d\n",width,height);
 464 #endif
 465   man->wd.width=width;
 466   man->wd.height=height;
 467
 468   /* Move all subwindows, resize only Mol window */
 469   x0=width-EWIDTH-AIR-4*BORDER;               /* Starting of ewin etc. */
 470   y0=AIR;
 471
 472   /* Mol Window */
 473   mw=x0-2*AIR-4*BORDER;
 474   mh=height-y0-AIR-2*BORDER;
 475   XMoveResizeWindow(x11->disp,man->molw->wd.self,AIR,y0,mw,mh);
 476
 477   /* Title Window */
 478   th=XTextHeight(x11->font);
 479   XMoveResizeWindow(x11->disp,man->title.self,0,0,mw,th+AIR);
 480
 481   /* Legend Window */
 482   XMoveResizeWindow(x11->disp,man->legw->wd.self,x0,y0,EWIDTH,LEGHEIGHT);
 483   y0+=LEGHEIGHT+AIR+2*BORDER;
 484
 485   if (y0 > height)
 486     printf("Error: Windows falling out of main window!\n");
 487
 488   /* Button Box */
 489   hb=height-y0-AIR-2*BORDER;
 490   XMoveResizeWindow(x11->disp,man->bbox->wd.self,x0,y0,EWIDTH,hb);
 491
 492   /* Video Box */
 493   x0=(mw-man->vbox->wd.width)/2;
 494   y0=(mh-2-AIR-man->vbox->wd.height);
 495   XMoveWindow(x11->disp,man->vbox->wd.self,x0,y0);
 496 }
 497
 498 void map_man(t_x11 *x11,t_manager *man)
 499 {
 500   XMapWindow(x11->disp,man->wd.self);
 501   map_mw(x11,man->molw);
 502   XMapWindow(x11->disp,man->title.self);
 503   map_legw(x11,man->legw);
 504   show_but(x11,man->bbox);
 505 }
 506
 507 bool toggle_animate (t_x11 *x11,t_manager *man)
 508 {
 509   if (man->status != -1) {
 510     man->bAnimate=!man->bAnimate;
 511     man->bStop=TRUE;
 512     man->bEof=FALSE;
 513     if (man->bAnimate)
 514       show_but(x11,man->vbox);
 515     else
 516       hide_but(x11,man->vbox);
 517   }
 518   return man->bAnimate;
 519 }
 520
 521 bool toggle_pbc (t_manager *man)
 522 {
 523   man->bPbc=!man->bPbc;
 524
 525   return man->bPbc;
 526 }
 527
 528
 529 t_manager *init_man(t_x11 *x11,Window Parent,
 530                     int x,int y,int width,int height,
 531                     unsigned long fg,unsigned long bg)
 532 {
 533   t_manager *man;
 534
 535   snew(man,1);
 536   man->status=-1;
 537   man->bPlus=TRUE;
 538   man->bSort=TRUE;
 539   InitWin(&(man->wd),x,y,width,height,0,"Manager");
 540   man->wd.self=XCreateSimpleWindow(x11->disp,Parent,man->wd.x, man->wd.y,
 541                                    man->wd.width,man->wd.height,
 542                                    man->wd.bwidth,fg,bg);
 543   x11->RegisterCallback(x11,man->wd.self,Parent,ManCallBack,man);
 544   x11->SetInputMask(x11,man->wd.self,StructureNotifyMask |
 545                     ExposureMask | ButtonPressMask);
 546
 547   /* The order of creating windows is important for the stacking order */
 548   /* Mol Window */
 549   man->molw=init_mw(x11,man->wd.self,0,0,1,1,WHITE,BLUE);
 550
 551   /* Title Window */
 552   InitWin(&(man->title),0,0,1,1,0,NULL);
 553   man->title.self=XCreateSimpleWindow(x11->disp,man->molw->wd.self,
 554                                       man->title.x,man->title.y,
 555                                       man->title.width,man->title.height,
 556                                       man->title.bwidth,WHITE,BLUE);
 557   x11->RegisterCallback(x11,man->title.self,man->molw->wd.self,
 558                         TitleCallBack,&(man->title));
 559   x11->SetInputMask(x11,man->title.self,ExposureMask | StructureNotifyMask);
 560
 561   /* Button box */
 562   man->bbox=init_bbox(x11,man->wd.self,man->wd.self,1,WHITE,BLUE);
 563
 564   /* Legend Window */
 565   man->legw=init_legw(x11,man->wd.self,0,0,EWIDTH,LEGHEIGHT,WHITE,BLUE);
 566
 567   /* Video Box */
 568   man->vbox=init_vbox(x11,man->molw->wd.self,man->wd.self,WHITE,BLUE);
 569
 570   return man;
 571 }
 572
 573 void done_man(t_x11 *x11,t_manager *man)
 574 {
 575   done_bbox(x11,man->vbox);
 576   done_bbox(x11,man->bbox);
 577   done_mw(x11,man->molw);
 578   done_legw(x11,man->legw);
 579   x11->UnRegisterCallback(x11,man->title.self);
 580   x11->UnRegisterCallback(x11,man->wd.self);
 581   sfree(man->x);
 582   sfree(man->obj);
 583   sfree(man->bHydro);
 584   sfree(man->bLabel);
 585   sfree(man->szLab);
 586   sfree(man->col);
 587   sfree(man);
 588 }
 589
 590 void do_filter(t_x11 *x11,t_manager *man,t_filter *filter)
 591 {
 592   int      i;
 593   atom_id  j;
 594
 595   for(i=0; (i<man->natom); i++)
 596     man->bVis[i]=FALSE;
 597   for(i=0; (i<filter->grps->nr); i++) {
 598     if (filter->bShow[i])
 599       for(j=filter->grps->index[i]; (j<filter->grps->index[i+1]); j++)
 600         man->bVis[filter->grps->a[j]]=TRUE;
 601   }
 602
 603   ExposeWin(x11->disp,man->wd.self);
 604 }