********> bugfix.22
Author:   Bill Ross
Date:     3/11/98

Programs: Leap

Severity: Moderate

Description: In solvateBox, solute can be placed off-center in the box.

Fix: In tools.c, replace the ToolCenterUnitByRadii() routine by the
	following.

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FUNC
void	ToolCenterUnitByRadii( uUnit, bOrient )
UNIT	uUnit;
BOOL	bOrient;
{
LOOP		lTemp;
ATOM		aAtom;
double		dR, dXmin, dYmin, dZmin, dXmax, dYmax, dZmax;
double		dX, dY, dZ;
VECTOR		vPos;
int		iFirst = 1;

BEGIN

    ToolSanityCheckBox( uUnit );

    /*
     *  if unit already has a box, it is assumed to be properly
     *	set up already (e.g. orienting WATBOX216 here will
     *  put its diagonals on the axes, and forcing the box
     *  to be at the furthest vdw boundaries is not appropriate
     *  for such a solvent because it is equilibrated in a
     *  periodic system so that at the boundary, the vdw
     *  spheres mesh)
     */
    if ( bUnitUseBox( uUnit ) )
	RETURNV;

    if ( bOrient == TRUE )
	ToolOrientPrincipleAxisAlongCoordinateAxis( uUnit );

    lTemp = lLoop( uUnit, ATOMS );
    while ( aAtom = (ATOM)oNext(&lTemp) ) {
	dR = dToolAtomR( aAtom );
	if ( dR < 0.1 )	{
	    /* R unknown or 0 */
	    if ( iAtomElement( aAtom ) == HYDROGEN )
		dR = 1.0;
	    else
	    	dR = ATOM_DEFAULT_RADIUS;
	}
	aAtom->dTemp = dR;
	vPos = vAtomPosition(aAtom);

	dX = dVX(&vPos) + dR;
	dY = dVY(&vPos) + dR;
	dZ = dVZ(&vPos) + dR;

	if ( iFirst ) {
		dXmax = dX;
		dYmax = dY;
		dZmax = dZ;
	} else {
		if ( dX > dXmax ) 
			dXmax = dX;
		if ( dY > dYmax ) 
			dYmax = dY;
		if ( dZ > dZmax ) 
			dZmax = dZ;
	}

	dX = dVX(&vPos) - dR;
	dY = dVY(&vPos) - dR;
	dZ = dVZ(&vPos) - dR;

	if ( iFirst ) {
		dXmin = dX;
		dYmin = dY;
		dZmin = dZ;
		iFirst = 0;
	} else {
		if ( dX < dXmin )
			dXmin = dX;
		if ( dY < dYmin )
			dYmin = dY;
		if ( dZ < dZmin )
			dZmin = dZ;
	}
    }

    /*
     *  define center of bounding box
     */
    dX = dXmin + 0.5 * (dXmax - dXmin);
    dY = dYmin + 0.5 * (dYmax - dYmin);
    dZ = dZmin + 0.5 * (dZmax - dZmin);

    /*
     *  translate center to origin
     */
    VectorDef( &vPos, -dX, -dY, -dZ );
    ContainerTranslateBy( uUnit, vPos );
    
    UnitSetBox( uUnit, dXmax-dXmin, dYmax-dYmin, dZmax-dZmin );
END
}
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