/*
- *
+ *
* This source code is part of
- *
+ *
* G R O M A C S
- *
+ *
* GROningen MAchine for Chemical Simulations
- *
+ *
* VERSION 3.2.0
* Written by David van der Spoel, Erik Lindahl, Berk Hess, and others.
* Copyright (c) 1991-2000, University of Groningen, The Netherlands.
* modify it under the terms of the GNU General Public License
* as published by the Free Software Foundation; either version 2
* of the License, or (at your option) any later version.
- *
+ *
* If you want to redistribute modifications, please consider that
* scientific software is very special. Version control is crucial -
* bugs must be traceable. We will be happy to consider code for
* inclusion in the official distribution, but derived work must not
* be called official GROMACS. Details are found in the README & COPYING
* files - if they are missing, get the official version at www.gromacs.org.
- *
+ *
* To help us fund GROMACS development, we humbly ask that you cite
* the papers on the package - you can find them in the top README file.
- *
+ *
* For more info, check our website at http://www.gromacs.org
- *
+ *
* And Hey:
* Gyas ROwers Mature At Cryogenic Speed
*/
#include "statutil.h"
#include "string2.h"
-static void add_object(t_manager *man,eObject eO,atom_id ai,atom_id aj)
+static void add_object(t_manager *man, eObject eO, atom_id ai, atom_id aj)
{
- srenew(man->obj,++man->nobj);
- man->obj[man->nobj-1].eO = eO;
- man->obj[man->nobj-1].eV = eVNormal;
- man->obj[man->nobj-1].color = WHITE;
- man->obj[man->nobj-1].ai = ai;
- man->obj[man->nobj-1].aj = aj;
- man->obj[man->nobj-1].z = 0.0;
+ srenew(man->obj, ++man->nobj);
+ man->obj[man->nobj-1].eO = eO;
+ man->obj[man->nobj-1].eV = eVNormal;
+ man->obj[man->nobj-1].color = WHITE;
+ man->obj[man->nobj-1].ai = ai;
+ man->obj[man->nobj-1].aj = aj;
+ man->obj[man->nobj-1].z = 0.0;
}
-static void add_bonds(t_manager *man,t_functype func[],
- t_ilist *b,gmx_bool bB[])
+static void add_bonds(t_manager *man, t_functype func[],
+ t_ilist *b, gmx_bool bB[])
{
- gmx_bool *bH=man->bHydro;
- t_iatom *ia;
- t_iatom type,ai,aj,ak;
- int i,delta,ftype;
-
+ gmx_bool *bH = man->bHydro;
+ t_iatom *ia;
+ t_iatom type, ai, aj, ak;
+ int i, delta, ftype;
+
#ifdef DEBUG
- fprintf(stderr,"Going to make bonds from an ilist with %d entries\n",b->nr);
+ fprintf(stderr, "Going to make bonds from an ilist with %d entries\n", b->nr);
#endif
- ia=b->iatoms;
- for(i=0; (i<b->nr); ) {
- type = ia[0];
- ai = ia[1];
- ftype = func[type];
- delta = interaction_function[ftype].nratoms;
-
- if (ftype == F_SETTLE) {
- aj = ia[2];
- ak = ia[3];
- bB[ai]=bB[aj]=bB[ak]=TRUE;
- add_object(man,eOHBond,ai,aj);
- add_object(man,eOHBond,ai,ak);
- }
- else if (IS_CHEMBOND(ftype)) {
- aj=ia[2];
+ ia = b->iatoms;
+ for (i = 0; (i < b->nr); )
+ {
+ type = ia[0];
+ ai = ia[1];
+ ftype = func[type];
+ delta = interaction_function[ftype].nratoms;
+
+ if (ftype == F_SETTLE)
+ {
+ aj = ia[2];
+ ak = ia[3];
+ bB[ai] = bB[aj] = bB[ak] = TRUE;
+ add_object(man, eOHBond, ai, aj);
+ add_object(man, eOHBond, ai, ak);
+ }
+ else if (IS_CHEMBOND(ftype))
+ {
+ aj = ia[2];
#ifdef DEBUG
- fprintf(stderr,"Adding bond from %d to %d\n",ai,aj);
+ fprintf(stderr, "Adding bond from %d to %d\n", ai, aj);
#endif
- bB[ai]=bB[aj]=TRUE;
- if (!(bH[ai] == bH[aj]))
- add_object(man,eOHBond,ai,aj);
- else if (!bH[ai] && !bH[aj])
- add_object(man,eOBond,ai,aj);
- }
+ bB[ai] = bB[aj] = TRUE;
+ if (!(bH[ai] == bH[aj]))
+ {
+ add_object(man, eOHBond, ai, aj);
+ }
+ else if (!bH[ai] && !bH[aj])
+ {
+ add_object(man, eOBond, ai, aj);
+ }
+ }
#ifdef DEBUG
- fprintf(stderr,"Type: %5d, delta: %5d\n",type,delta);
+ fprintf(stderr, "Type: %5d, delta: %5d\n", type, delta);
#endif
- ia += delta+1;
- i += delta+1;
- }
+ ia += delta+1;
+ i += delta+1;
+ }
}
-static void add_bpl(t_manager *man,t_idef *idef,gmx_bool bB[])
+static void add_bpl(t_manager *man, t_idef *idef, gmx_bool bB[])
{
- int ftype;
-
- for(ftype=0; ftype<F_NRE; ftype++)
- if (IS_CHEMBOND(ftype) || ftype==F_SETTLE)
- add_bonds(man,idef->functype,&idef->il[ftype],bB);
+ int ftype;
+
+ for (ftype = 0; ftype < F_NRE; ftype++)
+ {
+ if (IS_CHEMBOND(ftype) || ftype == F_SETTLE)
+ {
+ add_bonds(man, idef->functype, &idef->il[ftype], bB);
+ }
+ }
}
-
-static atom_id which_atom(t_manager *man,int x, int y)
+
+static atom_id which_atom(t_manager *man, int x, int y)
{
#define DELTA 5
- int i;
- iv2 *ix=man->ix;
-
- for(i=0; (i<man->natom); i++) {
- if ((abs(ix[i][XX]-x) < DELTA) && (abs(ix[i][YY]-y) < DELTA)) {
- if (man->bVis[i])
- return (atom_id) i;
+ int i;
+ iv2 *ix = man->ix;
+
+ for (i = 0; (i < man->natom); i++)
+ {
+ if ((abs(ix[i][XX]-x) < DELTA) && (abs(ix[i][YY]-y) < DELTA))
+ {
+ if (man->bVis[i])
+ {
+ return (atom_id) i;
+ }
+ }
}
- }
- return NO_ATID;
+ return NO_ATID;
}
-static void do_label(t_x11 *x11,t_manager *man,int x,int y,gmx_bool bSet)
+static void do_label(t_x11 *x11, t_manager *man, int x, int y, gmx_bool bSet)
{
- atom_id ai;
- unsigned long col;
-
- if ((ai=which_atom(man,x,y)) != NO_ATID) {
- x=man->ix[ai][XX];
- y=man->ix[ai][YY];
- if (bSet && !man->bLabel[ai]) {
- col=WHITE;
- man->bLabel[ai]=TRUE;
- }
- else if (!bSet && man->bLabel[ai]) {
- col=BLUE;
- man->bLabel[ai]=FALSE;
+ atom_id ai;
+ unsigned long col;
+
+ if ((ai = which_atom(man, x, y)) != NO_ATID)
+ {
+ x = man->ix[ai][XX];
+ y = man->ix[ai][YY];
+ if (bSet && !man->bLabel[ai])
+ {
+ col = WHITE;
+ man->bLabel[ai] = TRUE;
+ }
+ else if (!bSet && man->bLabel[ai])
+ {
+ col = BLUE;
+ man->bLabel[ai] = FALSE;
+ }
+ else
+ {
+ return;
+ }
+ XSetForeground(x11->disp, x11->gc, col);
+ XDrawString(x11->disp, man->molw->wd.self, x11->gc, x+2, y-2, man->szLab[ai],
+ strlen(man->szLab[ai]));
+ XSetForeground(x11->disp, x11->gc, x11->fg);
}
- else
- return;
- XSetForeground(x11->disp,x11->gc,col);
- XDrawString(x11->disp,man->molw->wd.self,x11->gc,x+2,y-2,man->szLab[ai],
- strlen(man->szLab[ai]));
- XSetForeground(x11->disp,x11->gc,x11->fg);
- }
}
-static void show_label(t_x11 *x11,t_manager *man,int x,int y)
+static void show_label(t_x11 *x11, t_manager *man, int x, int y)
{
- do_label(x11,man,x,y,TRUE);
+ do_label(x11, man, x, y, TRUE);
}
-static void hide_label(t_x11 *x11,t_manager *man,int x,int y)
+static void hide_label(t_x11 *x11, t_manager *man, int x, int y)
{
- do_label(x11,man,x,y,FALSE);
+ do_label(x11, man, x, y, FALSE);
}
-void set_file(t_x11 *x11,t_manager *man,const char *trajectory,
+void set_file(t_x11 *x11, t_manager *man, const char *trajectory,
const char *status)
{
- gmx_atomprop_t aps;
- char buf[256],quote[256];
- t_tpxheader sh;
- t_atoms *at;
- gmx_bool *bB;
- int i,idum;
-
- read_tpxheader(status,&sh,TRUE,NULL,NULL);
- snew(man->ix,sh.natoms);
- snew(man->zz,sh.natoms);
- snew(man->col,sh.natoms);
- snew(man->size,sh.natoms);
- snew(man->vdw,sh.natoms);
- snew(man->bLabel,sh.natoms);
- snew(man->bVis,sh.natoms);
- for(i=0; (i<sh.natoms); i++)
- man->bVis[i]=FALSE;
-
- man->bPbc=FALSE;
-
- snew(man->szLab,sh.natoms);
- snew(man->bHydro,sh.natoms);
- snew(bB,sh.natoms);
- read_tpx_top(status,NULL,man->box,&man->natom,NULL,NULL,NULL,&man->top);
- man->gpbc = gmx_rmpbc_init(&man->top.idef,-1,man->natom,man->box);
-
- man->natom=
- read_first_x(man->oenv,&man->status,trajectory,&(man->time),&(man->x),
- man->box);
- man->trajfile=strdup(trajectory);
- if (man->natom > man->top.atoms.nr)
- gmx_fatal(FARGS,"Topology %s (%d atoms) and trajectory %s (%d atoms) "
- "do not match",status,man->top.atoms.nr,
- trajectory,man->natom);
-
- cool_quote(quote,255,NULL);
- sprintf(buf,"%s: %s",*man->top.name,quote);
- man->title.text = strdup(buf);
- man->view = init_view(man->box);
- at = &(man->top.atoms);
- aps = gmx_atomprop_init();
- for(i=0; (i<man->natom); i++) {
- char *aname=*(at->atomname[i]);
- t_resinfo *ri=&at->resinfo[at->atom[i].resind];
-
- man->col[i]=Type2Color(aname);
- snew(man->szLab[i],20);
- if (ri->ic != ' ') {
- sprintf(man->szLab[i],"%s%d%c, %s",*ri->name,ri->nr,ri->ic,aname);
- } else {
- sprintf(man->szLab[i],"%s%d, %s",*ri->name,ri->nr,aname);
+ gmx_atomprop_t aps;
+ char buf[256], quote[256];
+ t_tpxheader sh;
+ t_atoms *at;
+ gmx_bool *bB;
+ int i, idum;
+
+ read_tpxheader(status, &sh, TRUE, NULL, NULL);
+ snew(man->ix, sh.natoms);
+ snew(man->zz, sh.natoms);
+ snew(man->col, sh.natoms);
+ snew(man->size, sh.natoms);
+ snew(man->vdw, sh.natoms);
+ snew(man->bLabel, sh.natoms);
+ snew(man->bVis, sh.natoms);
+ for (i = 0; (i < sh.natoms); i++)
+ {
+ man->bVis[i] = FALSE;
}
- man->bHydro[i]=(toupper(aname[0])=='H');
- if ( man->bHydro[i] )
- man->vdw[i]=0;
- else if (!gmx_atomprop_query(aps,epropVDW,*ri->name,aname,&(man->vdw[i])))
- man->vdw[i] = 0;
- }
- gmx_atomprop_destroy(aps);
- add_bpl(man,&(man->top.idef),bB);
- for(i=0; (i<man->natom); i++)
- if (!bB[i])
- add_object(man,eOSingle,(atom_id) i,0);
- sfree(bB);
-
- ExposeWin(x11->disp,man->molw->wd.self);
-}
-void step_message(t_x11 *x11,t_manager *man)
-{
- XEvent letter;
-
- letter.type=ClientMessage;
- letter.xclient.display=x11->disp;
- letter.xclient.window=man->wd.self;
- letter.xclient.message_type=0;
- letter.xclient.format=32;
- letter.xclient.data.l[0]=IDSTEP;
- letter.xclient.data.l[1]=Button1;
- XSendEvent(x11->disp,letter.xclient.window,True,0,&letter);
+ man->bPbc = FALSE;
+
+ snew(man->szLab, sh.natoms);
+ snew(man->bHydro, sh.natoms);
+ snew(bB, sh.natoms);
+ read_tpx_top(status, NULL, man->box, &man->natom, NULL, NULL, NULL, &man->top);
+ man->gpbc = gmx_rmpbc_init(&man->top.idef, -1, man->natom, man->box);
+
+ man->natom =
+ read_first_x(man->oenv, &man->status, trajectory, &(man->time), &(man->x),
+ man->box);
+ man->trajfile = strdup(trajectory);
+ if (man->natom > man->top.atoms.nr)
+ {
+ gmx_fatal(FARGS, "Topology %s (%d atoms) and trajectory %s (%d atoms) "
+ "do not match", status, man->top.atoms.nr,
+ trajectory, man->natom);
+ }
+
+ cool_quote(quote, 255, NULL);
+ sprintf(buf, "%s: %s", *man->top.name, quote);
+ man->title.text = strdup(buf);
+ man->view = init_view(man->box);
+ at = &(man->top.atoms);
+ aps = gmx_atomprop_init();
+ for (i = 0; (i < man->natom); i++)
+ {
+ char *aname = *(at->atomname[i]);
+ t_resinfo *ri = &at->resinfo[at->atom[i].resind];
+
+ man->col[i] = Type2Color(aname);
+ snew(man->szLab[i], 20);
+ if (ri->ic != ' ')
+ {
+ sprintf(man->szLab[i], "%s%d%c, %s", *ri->name, ri->nr, ri->ic, aname);
+ }
+ else
+ {
+ sprintf(man->szLab[i], "%s%d, %s", *ri->name, ri->nr, aname);
+ }
+ man->bHydro[i] = (toupper(aname[0]) == 'H');
+ if (man->bHydro[i])
+ {
+ man->vdw[i] = 0;
+ }
+ else if (!gmx_atomprop_query(aps, epropVDW, *ri->name, aname, &(man->vdw[i])))
+ {
+ man->vdw[i] = 0;
+ }
+ }
+ gmx_atomprop_destroy(aps);
+ add_bpl(man, &(man->top.idef), bB);
+ for (i = 0; (i < man->natom); i++)
+ {
+ if (!bB[i])
+ {
+ add_object(man, eOSingle, (atom_id) i, 0);
+ }
+ }
+ sfree(bB);
+
+ ExposeWin(x11->disp, man->molw->wd.self);
}
-gmx_bool ReadMonfile(char *fn,int *nbars, int *bars)
+void step_message(t_x11 *x11, t_manager *man)
{
- FILE *fp;
- if ((fp = fopen(fn,"r"))==NULL)
- return(FALSE);
- else {
- for((*nbars)=0; fscanf(fp,"%d",&bars[*nbars])>0; (*nbars)++)
- ;
- fclose(fp);
- return (TRUE);
- }
+ XEvent letter;
+
+ letter.type = ClientMessage;
+ letter.xclient.display = x11->disp;
+ letter.xclient.window = man->wd.self;
+ letter.xclient.message_type = 0;
+ letter.xclient.format = 32;
+ letter.xclient.data.l[0] = IDSTEP;
+ letter.xclient.data.l[1] = Button1;
+ XSendEvent(x11->disp, letter.xclient.window, True, 0, &letter);
}
-static void reset_mols(t_block *mols,matrix box,rvec x[])
+gmx_bool ReadMonfile(char *fn, int *nbars, int *bars)
{
- int i,m0,m1,j,m;
- rvec xcm,icm;
- real ix,iy,iz;
-
- for(i=0; (i<mols->nr); i++) {
- m0=mols->index[i];
- m1=mols->index[i+1];
-
- clear_rvec(xcm);
- clear_rvec(icm);
-
- for(j=m0; (j<m1); j++) {
- rvec_inc(xcm,x[j]);
+ FILE *fp;
+ if ((fp = fopen(fn, "r")) == NULL)
+ {
+ return(FALSE);
}
- for(m=0; (m<DIM); m++)
- xcm[m]/=(m1-m0);
- for(m=0; (m<DIM); m++) {
- if (xcm[m] < 0)
- icm[m]=box[m][m];
- else if (xcm[m] >= box[m][m])
- icm[m]=-box[m][m];
+ else
+ {
+ for ((*nbars) = 0; fscanf(fp, "%d", &bars[*nbars]) > 0; (*nbars)++)
+ {
+ ;
+ }
+ fclose(fp);
+ return (TRUE);
}
- ix=icm[XX],iy=icm[YY],iz=icm[ZZ];
-
- if ((ix != 0) || (iy != 0) || (iz != 0)) {
- for(j=m0; (j<m1); j++) {
- x[j][XX]+=ix;
- x[j][YY]+=iy;
- x[j][ZZ]+=iz;
- }
+}
+
+static void reset_mols(t_block *mols, matrix box, rvec x[])
+{
+ int i, m0, m1, j, m;
+ rvec xcm, icm;
+ real ix, iy, iz;
+
+ for (i = 0; (i < mols->nr); i++)
+ {
+ m0 = mols->index[i];
+ m1 = mols->index[i+1];
+
+ clear_rvec(xcm);
+ clear_rvec(icm);
+
+ for (j = m0; (j < m1); j++)
+ {
+ rvec_inc(xcm, x[j]);
+ }
+ for (m = 0; (m < DIM); m++)
+ {
+ xcm[m] /= (m1-m0);
+ }
+ for (m = 0; (m < DIM); m++)
+ {
+ if (xcm[m] < 0)
+ {
+ icm[m] = box[m][m];
+ }
+ else if (xcm[m] >= box[m][m])
+ {
+ icm[m] = -box[m][m];
+ }
+ }
+ ix = icm[XX], iy = icm[YY], iz = icm[ZZ];
+
+ if ((ix != 0) || (iy != 0) || (iz != 0))
+ {
+ for (j = m0; (j < m1); j++)
+ {
+ x[j][XX] += ix;
+ x[j][YY] += iy;
+ x[j][ZZ] += iz;
+ }
+ }
}
- }
}
-static gmx_bool step_man(t_manager *man,int *nat)
+static gmx_bool step_man(t_manager *man, int *nat)
{
- static int ncount=0;
- static gmx_bool bWarn = FALSE;
- gmx_bool bEof;
- int dum;
- const char *warn;
-
- if (!man->natom) {
- fprintf(stderr,"Not initiated yet!");
- exit(1);
- }
- bEof=read_next_x(man->oenv,man->status,&man->time,man->natom,man->x,man->box);
- *nat=man->natom;
- if (ncount == man->nSkip) {
- switch (man->molw->boxtype) {
- case esbTri:
- put_atoms_in_triclinic_unitcell(ecenterDEF,man->box,man->natom,man->x);
- break;
- case esbTrunc:
- warn = put_atoms_in_compact_unitcell(man->molw->ePBC,ecenterDEF,man->box,
- man->natom,man->x);
- if (warn && !bWarn) {
- fprintf(stderr,"\n%s\n",warn);
- bWarn = TRUE;
- }
- break;
- case esbRect:
- case esbNone:
- default:
- break;
+ static int ncount = 0;
+ static gmx_bool bWarn = FALSE;
+ gmx_bool bEof;
+ int dum;
+ const char *warn;
+
+ if (!man->natom)
+ {
+ fprintf(stderr, "Not initiated yet!");
+ exit(1);
}
- if (man->bPbc) {
- gmx_rmpbc(man->gpbc,man->natom,man->box,man->x);
- reset_mols(&(man->top.mols),man->box,man->x);
+ bEof = read_next_x(man->oenv, man->status, &man->time, man->natom, man->x, man->box);
+ *nat = man->natom;
+ if (ncount == man->nSkip)
+ {
+ switch (man->molw->boxtype)
+ {
+ case esbTri:
+ put_atoms_in_triclinic_unitcell(ecenterDEF, man->box, man->natom, man->x);
+ break;
+ case esbTrunc:
+ warn = put_atoms_in_compact_unitcell(man->molw->ePBC, ecenterDEF, man->box,
+ man->natom, man->x);
+ if (warn && !bWarn)
+ {
+ fprintf(stderr, "\n%s\n", warn);
+ bWarn = TRUE;
+ }
+ break;
+ case esbRect:
+ case esbNone:
+ default:
+ break;
+ }
+ if (man->bPbc)
+ {
+ gmx_rmpbc(man->gpbc, man->natom, man->box, man->x);
+ reset_mols(&(man->top.mols), man->box, man->x);
+ }
+ ncount = 0;
}
- ncount=0;
- }
- else {
- if (man->nSkip > 0) {
- ncount++;
- return step_man(man,nat);
+ else
+ {
+ if (man->nSkip > 0)
+ {
+ ncount++;
+ return step_man(man, nat);
+ }
}
- }
- return bEof;
+ return bEof;
}
-static void HandleClient(t_x11 *x11,t_manager *man,long data[])
+static void HandleClient(t_x11 *x11, t_manager *man, long data[])
{
- int ID,button,x,y;
- gmx_bool bPos;
- real fac;
-
- ID=data[0];
- button=data[1];
- x=data[2];
- y=data[3];
- bPos=(button==Button1);
- switch (ID) {
- case IDROTX:
- case IDROTY:
- case IDROTZ:
- rotate_3d(man->view,ID-IDROTX,bPos);
- draw_mol(x11,man);
- break;
- case IDZOOM:
- if (bPos)
- fac=0.8; /* Reduce distance between eye and origin */
- else
- fac=1.25;
-
- /* zoom changed to scale by Berk Hess 3-7-96
- if (zoom_3d(man->view,fac))
- draw_mol(x11,man); */
- man->view->sc_x/=fac;
- man->view->sc_y/=fac;
- draw_mol(x11,man);
- break;
- case IDTRANSX:
- case IDTRANSY:
- case IDTRANSZ:
- translate_view(man->view,ID-IDTRANSX,bPos);
- draw_mol(x11,man);
- break;
- case IDREWIND:
- if (man->status) {
- rewind_trj(man->status);
- read_next_x(man->oenv,man->status,&(man->time),man->natom,man->x,
- man->box);
- man->bEof=FALSE;
- draw_mol(x11,man);
- }
- break;
- case IDSTEP: {
- int nat;
-
- nat=0;
- if (!step_man(man,&nat)) {
- man->bEof=TRUE;
- man->bStop=TRUE;
- }
- else {
- if (nat > 0) {
- draw_mol(x11,man);
- usleep(man->nWait*1000);
- }
+ int ID, button, x, y;
+ gmx_bool bPos;
+ real fac;
+
+ ID = data[0];
+ button = data[1];
+ x = data[2];
+ y = data[3];
+ bPos = (button == Button1);
+ switch (ID)
+ {
+ case IDROTX:
+ case IDROTY:
+ case IDROTZ:
+ rotate_3d(man->view, ID-IDROTX, bPos);
+ draw_mol(x11, man);
+ break;
+ case IDZOOM:
+ if (bPos)
+ {
+ fac = 0.8; /* Reduce distance between eye and origin */
+ }
+ else
+ {
+ fac = 1.25;
+ }
+
+ /* zoom changed to scale by Berk Hess 3-7-96
+ if (zoom_3d(man->view,fac))
+ draw_mol(x11,man); */
+ man->view->sc_x /= fac;
+ man->view->sc_y /= fac;
+ draw_mol(x11, man);
+ break;
+ case IDTRANSX:
+ case IDTRANSY:
+ case IDTRANSZ:
+ translate_view(man->view, ID-IDTRANSX, bPos);
+ draw_mol(x11, man);
+ break;
+ case IDREWIND:
+ if (man->status)
+ {
+ rewind_trj(man->status);
+ read_next_x(man->oenv, man->status, &(man->time), man->natom, man->x,
+ man->box);
+ man->bEof = FALSE;
+ draw_mol(x11, man);
+ }
+ break;
+ case IDSTEP:
+ {
+ int nat;
+
+ nat = 0;
+ if (!step_man(man, &nat))
+ {
+ man->bEof = TRUE;
+ man->bStop = TRUE;
+ }
+ else
+ {
+ if (nat > 0)
+ {
+ draw_mol(x11, man);
+ usleep(man->nWait*1000);
+ }
+ }
+ break;
+ }
+ case IDFF:
+ man->bStop = FALSE;
+ break;
+ case IDSTOP_ANI:
+ man->bStop = TRUE;
+ break;
+ case IDDRAWMOL:
+ draw_mol(x11, man);
+ break;
+ case IDLABEL:
+ switch (button)
+ {
+ case Button1:
+ case Button2:
+ show_label(x11, man, x, y);
+ break;
+ case Button3:
+ hide_label(x11, man, x, y);
+ break;
+ }
+ break;
+ default:
+ break;
}
- break;
- }
- case IDFF:
- man->bStop=FALSE;
- break;
- case IDSTOP_ANI:
- man->bStop=TRUE;
- break;
- case IDDRAWMOL:
- draw_mol(x11,man);
- break;
- case IDLABEL:
- switch (button) {
- case Button1:
- case Button2:
- show_label(x11,man,x,y);
- break;
- case Button3:
- hide_label(x11,man,x,y);
- break;
+ if (man->bAnimate && !man->bEof && !man->bStop)
+ {
+ step_message(x11, man);
}
- break;
- default:
- break;
- }
- if (man->bAnimate && !man->bEof && !man->bStop)
- step_message(x11,man);
}
-static gmx_bool TitleCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool TitleCallBack(t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_windata *wd;
-
- wd=(t_windata *)data;
- switch (event->type) {
- case Expose:
- if (wd->text && (wd->width > 10)) {
- XSetForeground(x11->disp,x11->gc,WHITE);
- TextInWin(x11,wd,wd->text,eXCenter,eYCenter);
- XDrawLine(x11->disp,wd->self,x11->gc,0,wd->height,
- wd->width,wd->height);
+ t_windata *wd;
+
+ wd = (t_windata *)data;
+ switch (event->type)
+ {
+ case Expose:
+ if (wd->text && (wd->width > 10))
+ {
+ XSetForeground(x11->disp, x11->gc, WHITE);
+ TextInWin(x11, wd, wd->text, eXCenter, eYCenter);
+ XDrawLine(x11->disp, wd->self, x11->gc, 0, wd->height,
+ wd->width, wd->height);
+ }
+ break;
+ case ConfigureNotify:
+ wd->width = event->xconfigure.width;
+ wd->height = event->xconfigure.height;
+ break;
}
- break;
- case ConfigureNotify:
- wd->width=event->xconfigure.width;
- wd->height=event->xconfigure.height;
- break;
- }
- return FALSE;
+ return FALSE;
}
-static gmx_bool ManCallBack(t_x11 *x11,XEvent *event, Window w, void *data)
+static gmx_bool ManCallBack(t_x11 *x11, XEvent *event, Window w, void *data)
{
- t_manager *man;
- int width,height;
-
- man=(t_manager *)data;
- switch(event->type) {
- case ConfigureNotify:
- width=event->xconfigure.width;
- height=event->xconfigure.height;
- if ((width!=man->wd.width) || (height!=man->wd.height))
- move_man(x11,man,width,height);
- break;
- case ClientMessage:
- HandleClient(x11,man,event->xclient.data.l);
- break;
- default:
- break;
- }
- return FALSE;
+ t_manager *man;
+ int width, height;
+
+ man = (t_manager *)data;
+ switch (event->type)
+ {
+ case ConfigureNotify:
+ width = event->xconfigure.width;
+ height = event->xconfigure.height;
+ if ((width != man->wd.width) || (height != man->wd.height))
+ {
+ move_man(x11, man, width, height);
+ }
+ break;
+ case ClientMessage:
+ HandleClient(x11, man, event->xclient.data.l);
+ break;
+ default:
+ break;
+ }
+ return FALSE;
}
-void no_labels(t_x11 *x11,t_manager *man)
+void no_labels(t_x11 *x11, t_manager *man)
{
- int i;
+ int i;
- for(i=0; (i<man->natom); i++)
- man->bLabel[i]=FALSE;
- draw_mol(x11,man);
+ for (i = 0; (i < man->natom); i++)
+ {
+ man->bLabel[i] = FALSE;
+ }
+ draw_mol(x11, man);
}
-void move_man(t_x11 *x11,t_manager *man,int width,int height)
+void move_man(t_x11 *x11, t_manager *man, int width, int height)
{
- int x0,y0,mw,mh,hb;
- int th;
-
+ int x0, y0, mw, mh, hb;
+ int th;
+
#ifdef DEBUG
- fprintf(stderr,"Move manager %dx%d\n",width,height);
+ fprintf(stderr, "Move manager %dx%d\n", width, height);
#endif
- man->wd.width=width;
- man->wd.height=height;
-
- /* Move all subwindows, resize only Mol window */
- x0=width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
- y0=AIR;
-
- /* Mol Window */
- mw=x0-2*AIR-4*BORDER;
- mh=height-y0-AIR-2*BORDER;
- XMoveResizeWindow(x11->disp,man->molw->wd.self,AIR,y0,mw,mh);
-
- /* Title Window */
- th=XTextHeight(x11->font);
- XMoveResizeWindow(x11->disp,man->title.self,0,0,mw,th+AIR);
-
- /* Legend Window */
- XMoveResizeWindow(x11->disp,man->legw->wd.self,x0,y0,EWIDTH,LEGHEIGHT);
- y0+=LEGHEIGHT+AIR+2*BORDER;
-
- if (y0 > height)
- printf("Error: Windows falling out of main window!\n");
-
- /* Button Box */
- hb=height-y0-AIR-2*BORDER;
- XMoveResizeWindow(x11->disp,man->bbox->wd.self,x0,y0,EWIDTH,hb);
-
- /* Video Box */
- x0=(mw-man->vbox->wd.width)/2;
- y0=(mh-2-AIR-man->vbox->wd.height);
- XMoveWindow(x11->disp,man->vbox->wd.self,x0,y0);
+ man->wd.width = width;
+ man->wd.height = height;
+
+ /* Move all subwindows, resize only Mol window */
+ x0 = width-EWIDTH-AIR-4*BORDER; /* Starting of ewin etc. */
+ y0 = AIR;
+
+ /* Mol Window */
+ mw = x0-2*AIR-4*BORDER;
+ mh = height-y0-AIR-2*BORDER;
+ XMoveResizeWindow(x11->disp, man->molw->wd.self, AIR, y0, mw, mh);
+
+ /* Title Window */
+ th = XTextHeight(x11->font);
+ XMoveResizeWindow(x11->disp, man->title.self, 0, 0, mw, th+AIR);
+
+ /* Legend Window */
+ XMoveResizeWindow(x11->disp, man->legw->wd.self, x0, y0, EWIDTH, LEGHEIGHT);
+ y0 += LEGHEIGHT+AIR+2*BORDER;
+
+ if (y0 > height)
+ {
+ printf("Error: Windows falling out of main window!\n");
+ }
+
+ /* Button Box */
+ hb = height-y0-AIR-2*BORDER;
+ XMoveResizeWindow(x11->disp, man->bbox->wd.self, x0, y0, EWIDTH, hb);
+
+ /* Video Box */
+ x0 = (mw-man->vbox->wd.width)/2;
+ y0 = (mh-2-AIR-man->vbox->wd.height);
+ XMoveWindow(x11->disp, man->vbox->wd.self, x0, y0);
}
-void map_man(t_x11 *x11,t_manager *man)
+void map_man(t_x11 *x11, t_manager *man)
{
- XMapWindow(x11->disp,man->wd.self);
- map_mw(x11,man->molw);
- XMapWindow(x11->disp,man->title.self);
- map_legw(x11,man->legw);
- show_but(x11,man->bbox);
+ XMapWindow(x11->disp, man->wd.self);
+ map_mw(x11, man->molw);
+ XMapWindow(x11->disp, man->title.self);
+ map_legw(x11, man->legw);
+ show_but(x11, man->bbox);
}
-gmx_bool toggle_animate (t_x11 *x11,t_manager *man)
-{
- if (man->status) {
- man->bAnimate=!man->bAnimate;
- man->bStop=TRUE;
- man->bEof=FALSE;
- if (man->bAnimate)
- show_but(x11,man->vbox);
- else
- hide_but(x11,man->vbox);
- }
- return man->bAnimate;
+gmx_bool toggle_animate (t_x11 *x11, t_manager *man)
+{
+ if (man->status)
+ {
+ man->bAnimate = !man->bAnimate;
+ man->bStop = TRUE;
+ man->bEof = FALSE;
+ if (man->bAnimate)
+ {
+ show_but(x11, man->vbox);
+ }
+ else
+ {
+ hide_but(x11, man->vbox);
+ }
+ }
+ return man->bAnimate;
}
gmx_bool toggle_pbc (t_manager *man)
{
- man->bPbc=!man->bPbc;
-
- return man->bPbc;
+ man->bPbc = !man->bPbc;
+
+ return man->bPbc;
}
-t_manager *init_man(t_x11 *x11,Window Parent,
- int x,int y,int width,int height,
- unsigned long fg,unsigned long bg,
- int ePBC,matrix box,
+t_manager *init_man(t_x11 *x11, Window Parent,
+ int x, int y, int width, int height,
+ unsigned long fg, unsigned long bg,
+ int ePBC, matrix box,
const output_env_t oenv)
{
- t_manager *man;
-
- snew(man,1);
- man->status=NULL;
- man->bPlus=TRUE;
- man->bSort=TRUE;
- man->oenv=oenv;
- InitWin(&(man->wd),x,y,width,height,0,"Manager");
- man->wd.self=XCreateSimpleWindow(x11->disp,Parent,man->wd.x, man->wd.y,
- man->wd.width,man->wd.height,
- man->wd.bwidth,fg,bg);
- x11->RegisterCallback(x11,man->wd.self,Parent,ManCallBack,man);
- x11->SetInputMask(x11,man->wd.self,StructureNotifyMask |
- ExposureMask | ButtonPressMask);
-
- /* The order of creating windows is important for the stacking order */
- /* Mol Window */
- man->molw=init_mw(x11,man->wd.self,0,0,1,1,WHITE,BLUE,ePBC,box);
-
- /* Title Window */
- InitWin(&(man->title),0,0,1,1,0,NULL);
- man->title.self=XCreateSimpleWindow(x11->disp,man->molw->wd.self,
- man->title.x,man->title.y,
- man->title.width,man->title.height,
- man->title.bwidth,WHITE,BLUE);
- x11->RegisterCallback(x11,man->title.self,man->molw->wd.self,
- TitleCallBack,&(man->title));
- x11->SetInputMask(x11,man->title.self,ExposureMask | StructureNotifyMask);
-
- /* Button box */
- man->bbox=init_bbox(x11,man->wd.self,man->wd.self,1,WHITE,BLUE);
-
- /* Legend Window */
- man->legw=init_legw(x11,man->wd.self,0,0,EWIDTH,LEGHEIGHT,WHITE,BLUE);
-
- /* Video Box */
- man->vbox=init_vbox(x11,man->molw->wd.self,man->wd.self,WHITE,BLUE);
-
- return man;
+ t_manager *man;
+
+ snew(man, 1);
+ man->status = NULL;
+ man->bPlus = TRUE;
+ man->bSort = TRUE;
+ man->oenv = oenv;
+ InitWin(&(man->wd), x, y, width, height, 0, "Manager");
+ man->wd.self = XCreateSimpleWindow(x11->disp, Parent, man->wd.x, man->wd.y,
+ man->wd.width, man->wd.height,
+ man->wd.bwidth, fg, bg);
+ x11->RegisterCallback(x11, man->wd.self, Parent, ManCallBack, man);
+ x11->SetInputMask(x11, man->wd.self, StructureNotifyMask |
+ ExposureMask | ButtonPressMask);
+
+ /* The order of creating windows is important for the stacking order */
+ /* Mol Window */
+ man->molw = init_mw(x11, man->wd.self, 0, 0, 1, 1, WHITE, BLUE, ePBC, box);
+
+ /* Title Window */
+ InitWin(&(man->title), 0, 0, 1, 1, 0, NULL);
+ man->title.self = XCreateSimpleWindow(x11->disp, man->molw->wd.self,
+ man->title.x, man->title.y,
+ man->title.width, man->title.height,
+ man->title.bwidth, WHITE, BLUE);
+ x11->RegisterCallback(x11, man->title.self, man->molw->wd.self,
+ TitleCallBack, &(man->title));
+ x11->SetInputMask(x11, man->title.self, ExposureMask | StructureNotifyMask);
+
+ /* Button box */
+ man->bbox = init_bbox(x11, man->wd.self, man->wd.self, 1, WHITE, BLUE);
+
+ /* Legend Window */
+ man->legw = init_legw(x11, man->wd.self, 0, 0, EWIDTH, LEGHEIGHT, WHITE, BLUE);
+
+ /* Video Box */
+ man->vbox = init_vbox(x11, man->molw->wd.self, man->wd.self, WHITE, BLUE);
+
+ return man;
}
-void done_man(t_x11 *x11,t_manager *man)
+void done_man(t_x11 *x11, t_manager *man)
{
- done_bbox(x11,man->vbox);
- done_bbox(x11,man->bbox);
- done_mw(x11,man->molw);
- done_legw(x11,man->legw);
- x11->UnRegisterCallback(x11,man->title.self);
- x11->UnRegisterCallback(x11,man->wd.self);
- sfree(man->x);
- sfree(man->obj);
- sfree(man->bHydro);
- sfree(man->bLabel);
- sfree(man->szLab);
- sfree(man->col);
- sfree(man);
+ done_bbox(x11, man->vbox);
+ done_bbox(x11, man->bbox);
+ done_mw(x11, man->molw);
+ done_legw(x11, man->legw);
+ x11->UnRegisterCallback(x11, man->title.self);
+ x11->UnRegisterCallback(x11, man->wd.self);
+ sfree(man->x);
+ sfree(man->obj);
+ sfree(man->bHydro);
+ sfree(man->bLabel);
+ sfree(man->szLab);
+ sfree(man->col);
+ sfree(man);
}
-void do_filter(t_x11 *x11,t_manager *man,t_filter *filter)
+void do_filter(t_x11 *x11, t_manager *man, t_filter *filter)
{
- int i;
- atom_id j;
-
- for(i=0; (i<man->natom); i++)
- man->bVis[i]=FALSE;
- for(i=0; (i<filter->grps->nr); i++) {
- if (filter->bShow[i])
- for(j=filter->grps->index[i]; (j<filter->grps->index[i+1]); j++)
- man->bVis[filter->grps->a[j]]=TRUE;
- }
-
- ExposeWin(x11->disp,man->wd.self);
+ int i;
+ atom_id j;
+
+ for (i = 0; (i < man->natom); i++)
+ {
+ man->bVis[i] = FALSE;
+ }
+ for (i = 0; (i < filter->grps->nr); i++)
+ {
+ if (filter->bShow[i])
+ {
+ for (j = filter->grps->index[i]; (j < filter->grps->index[i+1]); j++)
+ {
+ man->bVis[filter->grps->a[j]] = TRUE;
+ }
+ }
+ }
+
+ ExposeWin(x11->disp, man->wd.self);
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff