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/*******************************************************************************
* *
* Viewmol *
* *
* B O N D F O R M . C *
* *
* Copyright (c) Joerg-R. Hill, October 2003 *
* *
********************************************************************************
*
* $Id: bondform.c,v 1.4 2003/11/07 10:58:06 jrh Exp $
* $Log: bondform.c,v $
* Revision 1.4 2003/11/07 10:58:06 jrh
* *** empty log message ***
*
* Revision 1.3 2000/12/10 15:01:55 jrh
* Release 2.3
*
* Revision 1.2 1999/05/24 01:24:45 jrh
* Release 2.2.1
*
* Revision 1.1 1999/02/07 21:44:32 jrh
* Initial revision
*
*
*/
#include<math.h>
#include<stdlib.h>
#include<string.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 "viewmol.h"
#include "dialog.h"
void bondDialog(Widget, caddr_t, XmAnyCallbackStruct *);
void bondDialogExit(Widget, caddr_t, XmPushButtonCallbackStruct *);
void GetHBond(Widget, caddr_t, XmToggleButtonCallbackStruct *);
void GetHBondThreshold(Widget, struct SLIDER *, XmScrollBarCallbackStruct *);
struct MenuItem *makeElementMenu(void);
void GetRadiusScale(Widget, caddr_t, XmToggleButtonCallbackStruct *);
void GetScaleFactor(Widget, struct SLIDER *, XmScrollBarCallbackStruct *);
static int compareElements(const void *s1, const void *s2);
extern void MapBox(Widget, caddr_t, XmAnyCallbackStruct *);
extern Widget CreateToggleBox(Widget, struct PushButtonRow *, int, int,
int, int, int);
extern void CreatePushButtonRow(Widget, struct PushButtonRow *, int);
extern char *getStringResource(Widget, char *);
extern void GetMessageBoxButton(Widget, XtPointer, caddr_t);
extern int messgb(Widget, int, char *, struct PushButtonRow *, int);
extern void setBondType(Widget, caddr_t, XmToggleButtonCallbackStruct *);
extern void GetSlider(Widget, struct SLIDER *, XmScrollBarCallbackStruct *);
extern void redraw(int);
extern int makeConnectivity(struct MOLECULE *, int, int);
extern Widget initShell(Widget, char *, Widget *, Widget *);
extern Widget makeMenu(Widget, int, char *, struct MenuItem *);
extern void *getmem(size_t, size_t);
extern void *expmem(void *, size_t, size_t);
extern void fremem(void **);
extern struct WINDOW windows[];
extern struct MOLECULE *molecules;
extern Widget topShell;
extern double hbondThreshold, scaleRadius;
extern int nmolecule, bondType, showHBond;
static Widget dialog, slider1, slider2;
static double hbondThreshold_save, scaleFactor;
static double scaleRadius_save, *radScale_save;
static struct ELEMENT *scaleElement=NULL;
static int bondType_save, showHBond_save, mol;
static char *labels;
void bondDialog(Widget widget, caddr_t which, XmAnyCallbackStruct *data)
{
Widget board, form, form1, sep, hb, element;
Widget radiobox;
int na;
short decimals;
struct MenuItem *menu;
static struct SLIDER threshold;
static struct SLIDER scaleRad;
static struct PushButtonRow buttons[] = {
{ "ok", bondDialogExit, (XtPointer)TRUE, NULL },
{ "cancel", bondDialogExit, (XtPointer)FALSE, NULL }
};
static struct PushButtonRow radiobox_buttons[] = {
{ "single", setBondType, (XtPointer)SINGLE_BONDS, NULL },
{ "multiple", setBondType, (XtPointer)MULTIPLE_BONDS, NULL },
{ "conjugated", setBondType, (XtPointer)CONJUGATION, NULL },
};
register int i, j, k;
/* This function creates the bond order dialog */
bondType_save=bondType;
showHBond_save=showHBond;
hbondThreshold_save=hbondThreshold;
scaleRadius_save=scaleRadius;
mol=windows[VIEWER].set;
if (mol < 0)
{
na=0;
for (i=0; i<nmolecule; i++)
na+=molecules[i].na;
}
else
na=molecules[mol].na;
radScale_save=(double *)getmem((size_t)na, sizeof(double));
k=0;
if (mol < 0)
{
for (i=0; i<nmolecule; i++)
{
for (j=0; j<molecules[i].na; j++)
radScale_save[k++]=molecules[i].atoms[j].radScale;
}
}
else
{
for (j=0; j<molecules[mol].na; j++)
radScale_save[k++]=molecules[mol].atoms[j].radScale;
}
dialog=initShell(windows[VIEWER].widget, "bondForm", &board, &form);
radiobox=CreateToggleBox(form, radiobox_buttons, XtNumber(radiobox_buttons),
XmVERTICAL, 1, True, bondType-1);
sep=XtVaCreateManagedWidget("sep", xmSeparatorWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNtraversalOn, False,
NULL);
hb=XtVaCreateManagedWidget("showHydrogenBonds", xmToggleButtonWidgetClass, form,
NULL);
if (showHBond) XtVaSetValues(hb, XmNset, True, NULL);
XtAddCallback(hb, XmNvalueChangedCallback, (XtCallbackProc)GetHBond, &showHBond);
sep=XtVaCreateManagedWidget("sep", xmSeparatorWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNtraversalOn, False,
NULL);
(void)XtVaCreateManagedWidget("HydrogenBondLabel", xmLabelWidgetClass, form, NULL);
slider1=XtVaCreateManagedWidget("thresholdSlider", xmScaleWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNshowValue, True,
XmNsensitive, True,
NULL);
XtVaGetValues(slider1, XmNdecimalPoints, &decimals, NULL);
XtVaSetValues(slider1, XmNvalue, (int)(hbondThreshold*pow(10.0, (double)decimals)), NULL);
threshold.number=&hbondThreshold;
threshold.decimals=decimals;
threshold.draw=NULL;
XtAddCallback(slider1, XmNvalueChangedCallback, (XtCallbackProc)GetHBondThreshold, &threshold);
XtAddCallback(slider1, XmNdragCallback, (XtCallbackProc)GetHBondThreshold, &threshold);
if (!showHBond) XtVaSetValues(slider1, XmNsensitive, False, NULL);
sep=XtVaCreateManagedWidget("sep", xmSeparatorWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNtraversalOn, False,
NULL);
form1=XtVaCreateWidget("rowcolumn", xmRowColumnWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNtopAttachment, XmATTACH_FORM,
XmNbottomAttachment, XmATTACH_FORM,
XmNleftAttachment, XmATTACH_FORM,
XmNrightAttachment, XmATTACH_FORM,
NULL);
(void)XtVaCreateManagedWidget("select", xmLabelWidgetClass, form1, NULL);
menu=makeElementMenu();
element=makeMenu(form1, XmMENU_OPTION, "element", menu);
fremem((void **)&labels);
if (scaleElement != NULL)
{
i=0;
while (menu[i].label != NULL)
{
if (!strcmp(menu[i].label, scaleElement->symbol))
{
XtVaSetValues(element, XmNmenuHistory, menu[i].widget, NULL);
break;
}
i++;
}
}
(void)XtVaCreateManagedWidget("atoms", xmLabelWidgetClass, form1, NULL);
slider2=XtVaCreateManagedWidget("scaleRadius", xmScaleWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNshowValue, True,
XmNsensitive, True,
NULL);
XtVaGetValues(slider2, XmNdecimalPoints, &decimals, NULL);
if (scaleElement != NULL)
XtVaSetValues(slider2, XmNvalue, (int)(scaleElement->radScale*pow(10.0, (double)decimals)),
NULL);
else
XtVaSetValues(slider2, XmNvalue, (int)(scaleRadius*pow(10.0, (double)decimals)), NULL);
scaleRad.number=&scaleFactor;
scaleRad.decimals=decimals;
scaleRad.draw=NULL;
XtAddCallback(slider2, XmNvalueChangedCallback, (XtCallbackProc)GetScaleFactor, &scaleRad);
XtAddCallback(slider2, XmNdragCallback, (XtCallbackProc)GetScaleFactor, &scaleRad);
XtManageChild(element);
sep=XtVaCreateManagedWidget("sep", xmSeparatorWidgetClass, form,
XmNorientation, XmHORIZONTAL,
XmNtraversalOn, False,
NULL);
CreatePushButtonRow(form, buttons, XtNumber(buttons));
XtAddCallback(dialog, XmNpopupCallback, (XtCallbackProc)MapBox, (XmAnyCallbackStruct *)NULL);
XtManageChild(form1);
XtManageChild(form);
XtManageChild(board);
}
void bondDialogExit(Widget button, caddr_t which, XmPushButtonCallbackStruct *data)
{
register int i, j, k;
if (!(int)which)
{
bondType=bondType_save;
showHBond=showHBond_save;
hbondThreshold=hbondThreshold_save;
scaleRadius=scaleRadius_save;
k=0;
if (mol < 0)
{
for (i=0; i<nmolecule; i++)
{
for (j=0; j<molecules[i].na; j++)
molecules[i].atoms[j].radScale=radScale_save[k++];
makeConnectivity(&molecules[i], FALSE, TRUE);
}
}
else
{
for (j=0; j<molecules[mol].na; j++)
molecules[mol].atoms[j].radScale=radScale_save[k++];
makeConnectivity(&molecules[mol], FALSE, TRUE);
}
fremem((void **)&radScale_save);
redraw(VIEWER);
}
XtDestroyWidget(dialog);
}
void GetHBond(Widget w, caddr_t which, XmToggleButtonCallbackStruct *data)
{
register int i;
if (data->set)
{
*(int *)which=TRUE;
XtVaSetValues(slider1, XmNsensitive, True, NULL);
}
else
{
*(int *)which=FALSE;
XtVaSetValues(slider1, XmNsensitive, False, NULL);
}
for (i=0; i<nmolecule; i++)
makeConnectivity(&molecules[i], FALSE, TRUE);
redraw(VIEWER);
}
void GetHBondThreshold(Widget w, struct SLIDER *slider, XmScrollBarCallbackStruct *data)
{
register int i;
GetSlider(w, slider, data);
for (i=0; i<nmolecule; i++)
makeConnectivity(&molecules[i], FALSE, TRUE);
redraw(VIEWER);
}
struct MenuItem *makeElementMenu(void)
{
struct MOLECULE *mol;
struct MenuItem *menu;
int *done;
static char all[]="all";
char *word;
register int i, j, k;
if (windows[VIEWER].set < 0)
mol=&molecules[0];
else
mol=&molecules[windows[VIEWER].set];
done=(int *)getmem((size_t)mol->na, sizeof(int));
menu=(struct MenuItem *)getmem((size_t)(mol->na+2), sizeof(struct MenuItem));
labels=(char *)getmem((size_t)mol->na+2, MAXLENLINE*sizeof(char));
menu[0].label=all;
menu[0].class=&xmPushButtonGadgetClass;
menu[0].callback=GetRadiusScale;
menu[0].callback_data=0;
menu[0].widget=NULL;
menu[0].subitems=NULL;
word=getStringResource(topShell, "elementMenuPrefix");
j=1;
for (i=0; i<mol->na; i++)
{
if (!done[i])
{
if (strcmp(mol->atoms[i].element->symbol, "Uc"))
{
strncpy(&labels[MAXLENLINE*j], word, MAXLENLINE-4);
strcat(&labels[MAXLENLINE*j], " ");
strcat(&labels[MAXLENLINE*j], mol->atoms[i].element->symbol);
menu[j].label=&labels[MAXLENLINE*j];
menu[j].class=&xmPushButtonGadgetClass;
menu[j].callback=GetRadiusScale;
menu[j].callback_data=(XtPointer)mol->atoms[i].element;
menu[j].widget=NULL;
menu[j].subitems=NULL;
j++;
}
for (k=i; k<mol->na; k++)
{
if (!strcmp(mol->atoms[i].element->symbol, mol->atoms[k].element->symbol))
done[k]=TRUE;
}
}
}
menu[j++].label=NULL;
fremem((void **)&done);
menu=(struct MenuItem *)expmem((void *)menu, (size_t)j, sizeof(struct MenuItem));
qsort((void *)(&menu[1]), (size_t)(j-2), sizeof(struct MenuItem), compareElements);
return(menu);
}
void GetRadiusScale(Widget button, caddr_t which, XmToggleButtonCallbackStruct *data)
{
short decimals;
scaleElement=(struct ELEMENT *)which;
XtVaGetValues(slider2, XmNdecimalPoints, &decimals, NULL);
if (scaleElement == NULL)
XtVaSetValues(slider2, XmNvalue, (int)(scaleRadius*pow((double)10.0, (double)decimals)), NULL);
else
XtVaSetValues(slider2, XmNvalue, (int)(scaleElement->radScale*pow((double)10.0, (double)decimals)), NULL);
}
void GetScaleFactor(Widget widget, struct SLIDER *slider, XmScrollBarCallbackStruct *data)
{
register int i, j;
*(slider->number)=(double)(data->value)/pow((double)10.0, (double)slider->decimals);
if (scaleElement != NULL)
scaleElement->radScale=*(slider->number);
else
scaleRadius=*(slider->number);
for (i=0; i<nmolecule; i++)
{
for (j=0; j<molecules[i].na; j++)
molecules[i].atoms[j].radScale=scaleRadius*molecules[i].atoms[j].element->radScale;
makeConnectivity(&molecules[i], FALSE, TRUE);
}
redraw(VIEWER);
}
int compareElements(const void *s1, const void *s2)
{
struct MenuItem *p1, *p2;
register int i;
p1=(struct MenuItem *)s1;
p2=(struct MenuItem *)s2;
i=strcmp(p1->label, p2->label);
return(i);
}
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