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/*******************************************************************************
* *
* Viewmol *
* *
* B A S I S F O R M . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: basisform.c,v 1.6 2003/11/07 10:57:42 jrh Exp $
* $Log: basisform.c,v $
* Revision 1.6 2003/11/07 10:57:42 jrh
* Release 2.4
*
* Revision 1.5 2000/12/10 15:01:42 jrh
* Release 2.3
*
* Revision 1.4 1999/05/24 01:24:33 jrh
* Release 2.2.1
*
* Revision 1.3 1999/02/07 21:44:05 jrh
* Release 2.2
*
* Revision 1.2 1998/01/26 00:46:57 jrh
* Release 2.1
*
* Revision 1.1 1996/12/10 18:39:41 jrh
* Initial revision
*
*/
#include<stdlib.h>
#include<X11/Intrinsic.h>
#include<Xm/Xm.h>
#include<Xm/Form.h>
#include<Xm/Label.h>
#include<Xm/LabelG.h>
#include<Xm/PanedW.h>
#include<Xm/PushB.h>
#include<Xm/PushBG.h>
#include<Xm/RowColumn.h>
#include<Xm/Scale.h>
#include<Xm/Separator.h>
#include<Xm/Text.h>
#include<Xm/ToggleB.h>
#include<Xm/VendorS.h>
#include "tiffio.h"
#include "viewmol.h"
#include "dialog.h"
void basisDialog(int);
void basisDialogExit(Widget, caddr_t, XmPushButtonCallbackStruct *);
void getBasisfunction(Widget, caddr_t, XmToggleButtonCallbackStruct *);
extern void MapBox(Widget, caddr_t, XmAnyCallbackStruct *);
extern Widget CreateToggleBox(Widget, struct PushButtonRow *, int, int,
int, int, int);
extern char *getStringResource(Widget, char *);
/* extern char *bfname(int);
extern void bfnamn(int, int *, int*);*/
extern void *getmem(size_t, size_t);
extern void CreatePushButtonRow(Widget, struct PushButtonRow *, int);
extern void calcmo(void);
extern void redraw(int);
extern void deleteAnnotation(int *);
extern void annotateWavefunction(void);
extern Widget initShell(Widget, char *, Widget *, Widget *);
extern struct WINDOW windows[];
extern struct MOLECULE *molecules;
extern Widget topShell;
extern int iwavef, selectAtom, selectAtomAnnotation;
static Widget dialog;
void basisDialog(int bfAtom)
{
struct MOLECULE *mol;
Widget board, form, form1, atomname, sep;
Widget radiobox;
XmString name;
static struct PushButtonRow buttons[] = {
{ "ok", basisDialogExit, (XtPointer)TRUE, NULL },
{ "cancel", basisDialogExit, (XtPointer)FALSE, NULL }
};
struct PushButtonRow *radiobox_buttons;
/*int start, end;*/
char *label, *word, aname[MAXLENLINE];
register int i, j;
/* This function creates the dialog for selecting a basis function */
selectAtom=FALSE;
deleteAnnotation(&selectAtomAnnotation);
dialog=initShell(windows[VIEWER].widget, "basisForm", &board,
&form);
atomname=XtVaCreateManagedWidget("atomname", xmLabelWidgetClass, form,
XmNleftAttachment, XmATTACH_FORM,
XmNrightAttachment, XmATTACH_FORM,
XmNtopAttachment, XmATTACH_FORM,
NULL);
if (windows[VIEWER].set >= 0)
mol=&molecules[windows[VIEWER].set];
else
mol=&molecules[0];
word=getStringResource(atomname, "labelString");
sprintf(aname, word, mol->atoms[bfAtom].name, bfAtom+1);
name=XmStringCreateSimple(aname);
XtVaSetValues(atomname, XmNlabelString, name, NULL);
XmStringFree(name);
form1=XtVaCreateWidget("controlarea", xmRowColumnWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNleftAttachment, XmATTACH_FORM,
XmNrightAttachment, XmATTACH_FORM,
NULL);
/*bfnamn(bfAtom, &start, &end);
radiobox_buttons=(struct PushButtonRow *)getmem(end-start+2, sizeof(struct PushButtonRow)); */
radiobox_buttons=(struct PushButtonRow *)getmem(mol->atoms[bfAtom].nBasisFunctions+1, sizeof(struct PushButtonRow));
/*label=(char *)getmem(end-start+1, 19*sizeof(char));*/
label=(char *)getmem(mol->atoms[bfAtom].nBasisFunctions, 19*sizeof(char));
j=0;
/*for (i=start; i<=end; i++)*/
for (i=0; i<mol->atoms[bfAtom].nBasisFunctions; i++)
{
if (iwavef == BASIS_IN_MO)
{
/* sprintf(&label[19*j], "%10.6f*%s", mol->orbitals[mol->imo].coeff[i], bfname(i));*/
sprintf(&label[19*j], "%10.6f*%s", mol->orbitals[mol->imo].coeff[i], mol->atoms[bfAtom].basisFunctionNames[i]);
radiobox_buttons[j].label=&(label[19*j]);
}
else
/* radiobox_buttons[j].label=bfname(i);*/
radiobox_buttons[j].label=mol->atoms[bfAtom].basisFunctionNames[i];
radiobox_buttons[j].callback=getBasisfunction;
radiobox_buttons[j].client_data=(XtPointer)i;
radiobox_buttons[j++].widget=(Widget)NULL;
}
radiobox=CreateToggleBox(form1, radiobox_buttons, j, (int)XmVERTICAL, j/10+1,
True, 0);
/*mol->ibasfu=start;*/
mol->ibasfu=0;
sep=XtVaCreateManagedWidget("sep", xmSeparatorWidgetClass, form1,
XmNorientation, XmHORIZONTAL,
XmNtraversalOn, False,
XmNleftAttachment, XmATTACH_FORM,
XmNrightAttachment, XmATTACH_FORM,
XmNtopAttachment, XmATTACH_WIDGET,
XmNtopWidget, radiobox,
NULL);
XtManageChild(form1);
CreatePushButtonRow(form, buttons, 2);
XtAddCallback(dialog, XmNpopupCallback, (XtCallbackProc)MapBox, (XmAnyCallbackStruct *)NULL);
XtManageChild(form);
XtManageChild(board);
}
void getBasisfunction(Widget widget, caddr_t which, XmToggleButtonCallbackStruct *data)
{
if (data->set) molecules[windows[VIEWER].set].ibasfu=(int)which;
}
void basisDialogExit(Widget widget, caddr_t what, XmPushButtonCallbackStruct *data)
{
XtDestroyWidget(dialog);
if ((int)what)
{
calcmo();
annotateWavefunction();
redraw(VIEWER);
}
else
{
iwavef=ALL_OFF;
molecules[windows[VIEWER].set].ibasfu=(-1);
}
}
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