/*
* zDictionarySortCleanup
*
* Author: Christian Schafmeister (1991)
*
* If there is a vaSort VARARRAY defined then
* destroy it.
*/
static void
zDictionarySortCleanup(DICTIONARY dDict)
{
if ( dDict->vaSort ) {
VarArrayDestroy( &(dDict->vaSort) );
}
}
/*
* XAUESelectRings
*
* Author: Christian Schafmeister (1991)
*
* Select all of the rings that have ATOMs selected.
*/
XtCallbackProc
XAUESelectRings( Widget wCur, caddr_t PAppData, caddr_t PArg )
{
LOOP lInternals, lAtoms;
int i;
INTERNAL iInt;
UNIT uUnit;
VARARRAY vaRings;
ATOM aFirst, aAtom;
Widget wTank;
PushCurrentPrintSink(ziXAUEPrintSink(wCur));
DisplayerAccumulateUpdates();
wTank = zwXAUETank( wCur );
uUnit = uTankUnit((TANK)wTank);
vaRings = vaVarArrayCreate(sizeof(INTERNAL));
/* Find all of the rings in the UNIT and search through the */
/* INTERNALs of the atom that the user selected for the INTERNAL */
/* that represents the smallest ring the ATOM is in */
GraphUtilFindAllSmallestRings(uUnit);
lAtoms = lLoop((OBJEKT) uUnit, ATOMS );
while ( (aFirst = (ATOM)oNext(&lAtoms)) ) {
if ( !bAtomFlagsSet( aFirst, ATOMSELECTED ) )
continue;
lInternals = lLoop((OBJEKT) aFirst, INTERNALS );
while ( (iInt = (INTERNAL)oNext(&lInternals)) ) {
if ( iInternalType(iInt) == INTERNALRING ) {
VarArrayAdd( vaRings, (GENP)&iInt );
}
}
}
for ( i=0; i<iVarArrayElementCount(vaRings); i++ ) {
iInt = *PVAI( vaRings, INTERNAL, i );
InternalRingLoopAtoms(iInt);
MESSAGE(( "Ring size: %d\n", iInternalRingSize(iInt) ));
while ( (aAtom = aInternalRingNextAtom(iInt)) ) {
MESSAGE(( "Selecting atom: %s\n", sAtomName(aAtom) ));
AtomSetFlags( aAtom, ATOMSELECTED );
}
}
lAtoms = lLoop((OBJEKT) uUnit, ATOMS );
BuildDestroyInternals(&lAtoms);
VarArrayDestroy( &vaRings );
TankRedisplayUnit((TANK)wTank);
DisplayerReleaseUpdates();
PopCurrentPrintSink();
return NULL;
}
/*
* ResidueDestroy
*
* Author: Christian Schafmeister (1991)
*
* Destroy the RESIDUE and all of the residues/atoms within it.
*
* Arguments:
* oObject - A pointer to the object.
*/
void
ResidueDestroy( RESIDUE *rPResidue )
{
if ( (*rPResidue)->vaImpropers )
VarArrayDestroy( &(*rPResidue)->vaImpropers );
FREE( *rPResidue );
*rPResidue = NULL;
}
