/*
- *
+ *
* 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
*/
#define MBFLAGS /* MB_APPLMODAL | */ MB_DONTSHOW
-void write_gmx(t_x11 *x11,t_gmx *gmx,int mess)
+void write_gmx(t_x11 *x11, t_gmx *gmx, int mess)
{
- XEvent letter;
-
- letter.type=ClientMessage;
- letter.xclient.display=x11->disp;
- letter.xclient.window=gmx->wd->self;
- letter.xclient.message_type=0;
- letter.xclient.format=32;
- letter.xclient.data.l[0]=mess;
- letter.xclient.data.l[1]=Button1;
- XSendEvent(x11->disp,letter.xclient.window,True,0,&letter);
+ XEvent letter;
+
+ letter.type = ClientMessage;
+ letter.xclient.display = x11->disp;
+ letter.xclient.window = gmx->wd->self;
+ letter.xclient.message_type = 0;
+ letter.xclient.format = 32;
+ letter.xclient.data.l[0] = mess;
+ letter.xclient.data.l[1] = Button1;
+ XSendEvent(x11->disp, letter.xclient.window, True, 0, &letter);
}
-static void shell_comm(const char *title,const char *script,int nsleep)
+static void shell_comm(const char *title, const char *script, int nsleep)
{
- FILE *tfil;
- char command[STRLEN];
- char tmp[32];
-
- strcpy(tmp,"dialogXXXXXX");
- gmx_tmpnam(tmp);
-
- if ((tfil = fopen(tmp,"w")) == NULL) {
- sprintf(tmp,"%ctmp%cdialogXXXXXX",DIR_SEPARATOR,DIR_SEPARATOR);
+ FILE *tfil;
+ char command[STRLEN];
+ char tmp[32];
+
+ strcpy(tmp, "dialogXXXXXX");
gmx_tmpnam(tmp);
- }
- else
- {
- fclose(tfil);
- }
- if ((tfil = fopen(tmp,"w")) == NULL)
- gmx_fatal(FARGS,"Can not open tmp file %s",tmp);
-
- fprintf(tfil,"%s\n",script);
- fprintf(tfil,"sleep %d\n",nsleep);
- fclose(tfil);
-
- sprintf(command,"xterm -title %s -e sh %s",title,tmp);
+
+ if ((tfil = fopen(tmp, "w")) == NULL)
+ {
+ sprintf(tmp, "%ctmp%cdialogXXXXXX", DIR_SEPARATOR, DIR_SEPARATOR);
+ gmx_tmpnam(tmp);
+ }
+ else
+ {
+ fclose(tfil);
+ }
+ if ((tfil = fopen(tmp, "w")) == NULL)
+ {
+ gmx_fatal(FARGS, "Can not open tmp file %s", tmp);
+ }
+
+ fprintf(tfil, "%s\n", script);
+ fprintf(tfil, "sleep %d\n", nsleep);
+ fclose(tfil);
+
+ sprintf(command, "xterm -title %s -e sh %s", title, tmp);
#ifdef DEBUG
- fprintf(stderr,"command: %s\n",command);
+ fprintf(stderr, "command: %s\n", command);
#endif
#ifdef GMX_NO_SYSTEM
- printf("Warning-- No calls to system(3) supported on this platform.");
- printf("Warning-- Skipping execution of 'system(\"%s\")'.", buf);
+ printf("Warning-- No calls to system(3) supported on this platform.");
+ printf("Warning-- Skipping execution of 'system(\"%s\")'.", buf);
#else
- if(0 != system(command))
- {
- gmx_fatal(FARGS,"Failed to execute command: %s",command);
- }
+ if (0 != system(command))
+ {
+ gmx_fatal(FARGS, "Failed to execute command: %s", command);
+ }
#endif
#ifdef DEBUG
- unlink(tmp)
+ unlink(tmp)
#endif
}
-void show_mb(t_gmx *gmx,int mb)
+void show_mb(t_gmx *gmx, int mb)
{
- if (mb >=0 && mb < emNR) {
- gmx->which_mb=mb;
- ShowDlg(gmx->mboxes[mb]);
- }
+ if (mb >= 0 && mb < emNR)
+ {
+ gmx->which_mb = mb;
+ ShowDlg(gmx->mboxes[mb]);
+ }
}
static void hide_mb(t_gmx *gmx)
{
- if (gmx->which_mb >= 0 && gmx->which_mb < emNR) {
- HideDlg(gmx->mboxes[gmx->which_mb]);
- gmx->which_mb = -1;
- }
+ if (gmx->which_mb >= 0 && gmx->which_mb < emNR)
+ {
+ HideDlg(gmx->mboxes[gmx->which_mb]);
+ gmx->which_mb = -1;
+ }
}
-static void MBCallback(t_x11 *x11,int dlg_mess,int item_id,
- char *set,void *data)
+static void MBCallback(t_x11 *x11, int dlg_mess, int item_id,
+ char *set, void *data)
{
- t_gmx *gmx;
+ t_gmx *gmx;
- gmx=(t_gmx *)data;
- if (dlg_mess==DLG_EXIT)
- hide_mb(gmx);
+ gmx = (t_gmx *)data;
+ if (dlg_mess == DLG_EXIT)
+ {
+ hide_mb(gmx);
+ }
}
-static t_dlg *about_mb(t_x11 *x11,t_gmx *gmx)
+static t_dlg *about_mb(t_x11 *x11, t_gmx *gmx)
{
- char *lines[]={
- " G R O M A C S",
- " Machine for Simulating Chemistry",
- " Copyright (c) 1992-2000",
- " Dept. of Biophysical Chemistry",
- " University of Groningen"
+ char *lines[] = {
+ " G R O M A C S",
+ " Machine for Simulating Chemistry",
+ " Copyright (c) 1992-2000",
+ " Dept. of Biophysical Chemistry",
+ " University of Groningen"
};
-
- return MessageBox(x11,gmx->wd->self,gmx->wd->text,
- asize(lines),lines,MB_OK | MB_ICONGMX | MBFLAGS,
- MBCallback,gmx);
+
+ return MessageBox(x11, gmx->wd->self, gmx->wd->text,
+ asize(lines), lines, MB_OK | MB_ICONGMX | MBFLAGS,
+ MBCallback, gmx);
}
-static void QuitCB(t_x11 *x11,int dlg_mess,int item_id,
- char *set,void *data)
+static void QuitCB(t_x11 *x11, int dlg_mess, int item_id,
+ char *set, void *data)
{
- t_gmx *gmx;
- gmx=(t_gmx *)data;
-
- hide_mb(gmx);
- if (dlg_mess==DLG_EXIT) {
- if (gmx_strcasecmp("yes",set)==0)
- write_gmx(x11,gmx,IDTERM);
- }
+ t_gmx *gmx;
+ gmx = (t_gmx *)data;
+
+ hide_mb(gmx);
+ if (dlg_mess == DLG_EXIT)
+ {
+ if (gmx_strcasecmp("yes", set) == 0)
+ {
+ write_gmx(x11, gmx, IDTERM);
+ }
+ }
}
-static t_dlg *quit_mb(t_x11 *x11,t_gmx *gmx)
+static t_dlg *quit_mb(t_x11 *x11, t_gmx *gmx)
{
- char *lines[]={
- " Do you really want to Quit ?"
+ char *lines[] = {
+ " Do you really want to Quit ?"
};
- return MessageBox(x11,gmx->wd->self,gmx->wd->text,
- asize(lines),lines,
- MB_YESNO | MB_ICONSTOP | MBFLAGS,
- QuitCB,gmx);
+ return MessageBox(x11, gmx->wd->self, gmx->wd->text,
+ asize(lines), lines,
+ MB_YESNO | MB_ICONSTOP | MBFLAGS,
+ QuitCB, gmx);
}
-static t_dlg *help_mb(t_x11 *x11,t_gmx *gmx)
+static t_dlg *help_mb(t_x11 *x11, t_gmx *gmx)
{
- char *lines[]={
- " Help will soon be added"
+ char *lines[] = {
+ " Help will soon be added"
};
-
- return MessageBox(x11,gmx->wd->self,gmx->wd->text,
- asize(lines),lines,
- MB_OK | MB_ICONINFORMATION | MBFLAGS,
- MBCallback,gmx);
+
+ return MessageBox(x11, gmx->wd->self, gmx->wd->text,
+ asize(lines), lines,
+ MB_OK | MB_ICONINFORMATION | MBFLAGS,
+ MBCallback, gmx);
}
-static t_dlg *ni_mb(t_x11 *x11,t_gmx *gmx)
+static t_dlg *ni_mb(t_x11 *x11, t_gmx *gmx)
{
- char *lines[]={
- " This feature has not been",
- " implemented yet."
+ char *lines[] = {
+ " This feature has not been",
+ " implemented yet."
};
-
- return MessageBox(x11,gmx->wd->self,gmx->wd->text,
- asize(lines),lines,
- MB_OK | MB_ICONEXCLAMATION | MBFLAGS,
- MBCallback,gmx);
+
+ return MessageBox(x11, gmx->wd->self, gmx->wd->text,
+ asize(lines), lines,
+ MB_OK | MB_ICONEXCLAMATION | MBFLAGS,
+ MBCallback, gmx);
}
-enum { eExE, eExGrom, eExPdb, eExConf, eExNR };
+enum {
+ eExE, eExGrom, eExPdb, eExConf, eExNR
+};
-static void ExportCB(t_x11 *x11,int dlg_mess,int item_id,
- char *set,void *data)
+static void ExportCB(t_x11 *x11, int dlg_mess, int item_id,
+ char *set, void *data)
{
- gmx_bool bOk;
- t_gmx *gmx;
- t_dlg *dlg;
-
- gmx=(t_gmx *)data;
- dlg=gmx->dlgs[edExport];
- switch (dlg_mess) {
- case DLG_SET:
- switch (item_id) {
- case eExGrom:
- gmx->ExpMode=eExpGromos;
- break;
- case eExPdb:
- gmx->ExpMode=eExpPDB;
- break;
- default:
- break;
- }
+ gmx_bool bOk;
+ t_gmx *gmx;
+ t_dlg *dlg;
+
+ gmx = (t_gmx *)data;
+ dlg = gmx->dlgs[edExport];
+ switch (dlg_mess)
+ {
+ case DLG_SET:
+ switch (item_id)
+ {
+ case eExGrom:
+ gmx->ExpMode = eExpGromos;
+ break;
+ case eExPdb:
+ gmx->ExpMode = eExpPDB;
+ break;
+ default:
+ break;
+ }
#ifdef DEBUG
- fprintf(stderr,"exportcb: item_id=%d\n",item_id);
+ fprintf(stderr, "exportcb: item_id=%d\n", item_id);
#endif
- break;
- case DLG_EXIT:
- if ((bOk=gmx_strcasecmp("ok",set))==0)
- strcpy(gmx->confout,EditText(dlg,eExConf));
- HideDlg(dlg);
- if (bOk)
- write_gmx(x11,gmx,IDDOEXPORT);
- break;
- }
+ break;
+ case DLG_EXIT:
+ if ((bOk = gmx_strcasecmp("ok", set)) == 0)
+ {
+ strcpy(gmx->confout, EditText(dlg, eExConf));
+ }
+ HideDlg(dlg);
+ if (bOk)
+ {
+ write_gmx(x11, gmx, IDDOEXPORT);
+ }
+ break;
+ }
}
-enum { eg0, egTOPOL, egCONFIN, egPARAM, eg1, eg1PROC, eg32PROC };
+enum {
+ eg0, egTOPOL, egCONFIN, egPARAM, eg1, eg1PROC, eg32PROC
+};
-static void Extract(t_dlg *dlg,int ID,char *buf)
+static void Extract(t_dlg *dlg, int ID, char *buf)
{
- char *et;
-
- et=EditText(dlg,ID);
- if (et)
- strcpy(buf,et);
+ char *et;
+
+ et = EditText(dlg, ID);
+ if (et)
+ {
+ strcpy(buf, et);
+ }
}
-enum bond_set { ebShowH=11, ebDPlus, ebRMPBC, ebCue, ebSkip, ebWait };
+enum bond_set {
+ ebShowH = 11, ebDPlus, ebRMPBC, ebCue, ebSkip, ebWait
+};
-static void BondsCB(t_x11 *x11,int dlg_mess,int item_id,
- char *set,void *data)
+static void BondsCB(t_x11 *x11, int dlg_mess, int item_id,
+ char *set, void *data)
{
- static int ebond=-1;
- static int ebox=-1;
- gmx_bool bOk,bBond=FALSE;
- int nskip,nwait;
- t_gmx *gmx;
-
- gmx=(t_gmx *)data;
- if (ebond==-1) {
- ebond = gmx->man->molw->bond_type;
- ebox = gmx->man->molw->boxtype;
- }
- switch (dlg_mess) {
- case DLG_SET:
- if (item_id <= eBNR) {
- ebond=item_id-1;
- bBond=FALSE;
+ static int ebond = -1;
+ static int ebox = -1;
+ gmx_bool bOk, bBond = FALSE;
+ int nskip, nwait;
+ t_gmx *gmx;
+
+ gmx = (t_gmx *)data;
+ if (ebond == -1)
+ {
+ ebond = gmx->man->molw->bond_type;
+ ebox = gmx->man->molw->boxtype;
}
- else if (item_id <= eBNR+esbNR+1) {
- ebox = item_id-eBNR-2;
- bBond=TRUE;
- }
- else {
+ switch (dlg_mess)
+ {
+ case DLG_SET:
+ if (item_id <= eBNR)
+ {
+ ebond = item_id-1;
+ bBond = FALSE;
+ }
+ else if (item_id <= eBNR+esbNR+1)
+ {
+ ebox = item_id-eBNR-2;
+ bBond = TRUE;
+ }
+ else
+ {
#define DO_NOT(b) (b) = (!(b))
- switch (item_id) {
- case ebShowH:
- toggle_hydrogen(x11,gmx->man->molw);
- break;
- case ebDPlus:
- DO_NOT(gmx->man->bPlus);
+ switch (item_id)
+ {
+ case ebShowH:
+ toggle_hydrogen(x11, gmx->man->molw);
+ break;
+ case ebDPlus:
+ DO_NOT(gmx->man->bPlus);
#ifdef DEBUG
- fprintf(stderr,"gmx->man->bPlus=%s\n",gmx_bool_names[gmx->man->bPlus]);
+ fprintf(stderr, "gmx->man->bPlus=%s\n", gmx_bool_names[gmx->man->bPlus]);
#endif
- break;
- /*case ebSBox:
- set_box_type(x11,gmx->man->molw,ebond);
- break;*/
- case ebRMPBC:
- toggle_pbc(gmx->man);
- break;
- case ebCue:
- DO_NOT(gmx->man->bSort);
+ break;
+ /*case ebSBox:
+ set_box_type(x11,gmx->man->molw,ebond);
+ break;*/
+ case ebRMPBC:
+ toggle_pbc(gmx->man);
+ break;
+ case ebCue:
+ DO_NOT(gmx->man->bSort);
#ifdef DEBUG
- fprintf(stderr,"gmx->man->bSort=%s\n",gmx_bool_names[gmx->man->bSort]);
+ fprintf(stderr, "gmx->man->bSort=%s\n", gmx_bool_names[gmx->man->bSort]);
#endif
- break;
- case ebSkip:
- sscanf(set,"%d",&nskip);
+ break;
+ case ebSkip:
+ sscanf(set, "%d", &nskip);
#ifdef DEBUG
- fprintf(stderr,"nskip: %d frames\n",nskip);
+ fprintf(stderr, "nskip: %d frames\n", nskip);
#endif
- if (nskip >= 0)
- gmx->man->nSkip=nskip;
- break;
- case ebWait:
- sscanf(set,"%d",&nwait);
+ if (nskip >= 0)
+ {
+ gmx->man->nSkip = nskip;
+ }
+ break;
+ case ebWait:
+ sscanf(set, "%d", &nwait);
#ifdef DEBUG
- fprintf(stderr,"wait: %d ms\n",nwait);
+ fprintf(stderr, "wait: %d ms\n", nwait);
#endif
- if (nwait >= 0)
- gmx->man->nWait=nwait;
- default:
+ if (nwait >= 0)
+ {
+ gmx->man->nWait = nwait;
+ }
+ default:
#ifdef DEBUG
- fprintf(stderr,"item_id: %d, set: %s\n",item_id,set);
+ fprintf(stderr, "item_id: %d, set: %s\n", item_id, set);
#endif
- break;
- }
- }
- break;
- case DLG_EXIT:
- bOk=(gmx_strcasecmp("ok",set)==0);
- HideDlg(gmx->dlgs[edBonds]);
- if (bOk) {
- if (bBond) {
- switch (ebond) {
- case eBThin:
- write_gmx(x11,gmx,IDTHIN);
- break;
- case eBFat:
- write_gmx(x11,gmx,IDFAT);
- break;
- case eBVeryFat:
- write_gmx(x11,gmx,IDVERYFAT);
- break;
- case eBSpheres:
- write_gmx(x11,gmx,IDBALLS);
- break;
- default:
- gmx_fatal(FARGS,"Invalid bond type %d at %s, %d",
- ebond,__FILE__,__LINE__);
- }
- }
- else {
- switch(ebox) {
- case esbNone:
- write_gmx(x11,gmx,IDNOBOX);
- break;
- case esbRect:
- write_gmx(x11,gmx,IDRECTBOX);
- break;
- case esbTri:
- write_gmx(x11,gmx,IDTRIBOX);
- break;
- case esbTrunc:
- write_gmx(x11,gmx,IDTOBOX);
- break;
- default:
- gmx_fatal(FARGS,"Invalid box type %d at %s, %d",
- ebox,__FILE__,__LINE__);
- }
- }
+ break;
+ }
+ }
+ break;
+ case DLG_EXIT:
+ bOk = (gmx_strcasecmp("ok", set) == 0);
+ HideDlg(gmx->dlgs[edBonds]);
+ if (bOk)
+ {
+ if (bBond)
+ {
+ switch (ebond)
+ {
+ case eBThin:
+ write_gmx(x11, gmx, IDTHIN);
+ break;
+ case eBFat:
+ write_gmx(x11, gmx, IDFAT);
+ break;
+ case eBVeryFat:
+ write_gmx(x11, gmx, IDVERYFAT);
+ break;
+ case eBSpheres:
+ write_gmx(x11, gmx, IDBALLS);
+ break;
+ default:
+ gmx_fatal(FARGS, "Invalid bond type %d at %s, %d",
+ ebond, __FILE__, __LINE__);
+ }
+ }
+ else
+ {
+ switch (ebox)
+ {
+ case esbNone:
+ write_gmx(x11, gmx, IDNOBOX);
+ break;
+ case esbRect:
+ write_gmx(x11, gmx, IDRECTBOX);
+ break;
+ case esbTri:
+ write_gmx(x11, gmx, IDTRIBOX);
+ break;
+ case esbTrunc:
+ write_gmx(x11, gmx, IDTOBOX);
+ break;
+ default:
+ gmx_fatal(FARGS, "Invalid box type %d at %s, %d",
+ ebox, __FILE__, __LINE__);
+ }
+ }
+ }
+ break;
}
- break;
- }
}
-enum { esFUNCT=1, esBSHOW, esINFIL, esINDEXFIL, esLSQ, esSHOW, esPLOTFIL };
+enum {
+ esFUNCT = 1, esBSHOW, esINFIL, esINDEXFIL, esLSQ, esSHOW, esPLOTFIL
+};
-static gmx_bool in_set(int i,int n,int set[])
+static gmx_bool in_set(int i, int n, int set[])
{
- int j;
- for(j=0; (j<n); j++)
- if (set[j]==i)
- return TRUE;
- return FALSE;
+ int j;
+ for (j = 0; (j < n); j++)
+ {
+ if (set[j] == i)
+ {
+ return TRUE;
+ }
+ }
+ return FALSE;
}
-typedef t_dlg *t_mmb(t_x11 *x11,t_gmx *gmx);
+typedef t_dlg *t_mmb (t_x11 *x11, t_gmx *gmx);
typedef struct {
- eDialogs ed;
- const char *dlgfile;
- DlgCallback *cb;
+ eDialogs ed;
+ const char *dlgfile;
+ DlgCallback *cb;
} t_dlginit;
typedef struct {
- eMBoxes ed;
- t_mmb *mmb;
- DlgCallback *cb;
+ eMBoxes ed;
+ t_mmb *mmb;
+ DlgCallback *cb;
} t_mbinit;
-void init_dlgs(t_x11 *x11,t_gmx *gmx)
+void init_dlgs(t_x11 *x11, t_gmx *gmx)
{
- static t_dlginit di[] = {
- { edExport, "export.dlg", ExportCB },
- { edBonds, "bonds.dlg", BondsCB }
- };
- static t_mbinit mi[emNR] = {
- { emQuit, quit_mb, QuitCB },
- { emHelp, help_mb, MBCallback },
- { emAbout, about_mb, MBCallback },
- { emNotImplemented, ni_mb, MBCallback }
- };
- int i;
-
- snew(gmx->dlgs,edNR);
- for(i=0; (i<asize(di)); i++)
- gmx->dlgs[i]=ReadDlg(x11,gmx->wd->self,di[i].dlgfile,
- x11->fg,x11->bg,di[i].dlgfile,
- 0,0,TRUE,FALSE,di[i].cb,gmx);
-
- gmx->dlgs[edFilter]=select_filter(x11,gmx);
-
- snew(gmx->mboxes,emNR);
- for(i=0; (i<emNR); i++)
- gmx->mboxes[i]=mi[i].mmb(x11,gmx);
- gmx->which_mb = -1;
+ static t_dlginit di[] = {
+ { edExport, "export.dlg", ExportCB },
+ { edBonds, "bonds.dlg", BondsCB }
+ };
+ static t_mbinit mi[emNR] = {
+ { emQuit, quit_mb, QuitCB },
+ { emHelp, help_mb, MBCallback },
+ { emAbout, about_mb, MBCallback },
+ { emNotImplemented, ni_mb, MBCallback }
+ };
+ int i;
+
+ snew(gmx->dlgs, edNR);
+ for (i = 0; (i < asize(di)); i++)
+ {
+ gmx->dlgs[i] = ReadDlg(x11, gmx->wd->self, di[i].dlgfile,
+ x11->fg, x11->bg, di[i].dlgfile,
+ 0, 0, TRUE, FALSE, di[i].cb, gmx);
+ }
+
+ gmx->dlgs[edFilter] = select_filter(x11, gmx);
+
+ snew(gmx->mboxes, emNR);
+ for (i = 0; (i < emNR); i++)
+ {
+ gmx->mboxes[i] = mi[i].mmb(x11, gmx);
+ }
+ gmx->which_mb = -1;
}
void done_dlgs(t_gmx *gmx)
{
- int i;
+ int i;
- for(i=0; (i<edNR); i++)
- FreeDlg(gmx->dlgs[i]);
- for(i=0; (i<emNR); i++)
- FreeDlg(gmx->mboxes[i]);
+ for (i = 0; (i < edNR); i++)
+ {
+ FreeDlg(gmx->dlgs[i]);
+ }
+ for (i = 0; (i < emNR); i++)
+ {
+ FreeDlg(gmx->mboxes[i]);
+ }
}
void edit_file(const char *fn)
{
- if (fork()==0) {
- char script[256];
+ if (fork() == 0)
+ {
+ char script[256];
- sprintf(script,"vi %s",fn);
- shell_comm(fn,script,0);
- exit(0);
- }
+ sprintf(script, "vi %s", fn);
+ shell_comm(fn, script, 0);
+ exit(0);
+ }
}
biod.pnpi.spb.ru / alexxy / gromacs.git / blobdiff