AdunMoleculeCavity.h

/*
   Project: AsepMD

   Copyright (C) 2005, 2006 Ignacio Fdez. Galván, Michael Johnston & Jordi Villá-Freixa

   Authors: Ignacio Fdez. Galván, Michael Johnston

   This application is free software; you can redistribute it and/or
   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.

   This application is distributed in the hope that it will be useful,
   but WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
   Library General Public License for more details.

   You should have received a copy of the GNU General Public
   License along with this library; if not, write to the Free
   Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111 USA.
*/

#ifndef _ADUN_MOLECULE_CAVITY_
#define _ADUN_MOLECULE_CAVITY_
#include <Foundation/Foundation.h>
#include <Base/AdMatrix.h>
#include <Base/AdVector.h>
#include "AdunKernel/AdunMemoryManager.h"
#include "AdunKernel/AdunDataMatrix.h"
#include "AdunKernel/AdGridDelegate.h"

@interface AdMoleculeCavity: NSObject <AdGridDelegate>
{
        @private
        double factor;
        double* radii;  
        Vector3D cavityCentre;
        AdDataMatrix* vdwParameters;
        NSString* vdwType;
        NSMutableArray* cavityExtremes;
        AdMatrix* moleculeCoordinates; 
        AdDataMatrix* moleculeConfiguration;
}
- (id) init;
- (id) initWithVdwType: (NSString*) type;
- (id) initWithVdwType: (NSString*) string
        factor: (double) factorValue;
- (id) initWithSystem: (id) system factor: (double) factorValue;
- (id) initWithConfiguration: (AdDataMatrix*) matrix 
        vdwParameters: (AdDataMatrix*) table
        vdwType: (NSString*) string
        factor: (double) factorValue;
- (AdDataMatrix*) vdwParameters;
- (void) setVdwParameters: (AdDataMatrix*) table;
- (NSString*) vdwType;
- (void) setVdwType: (NSString*) type;
- (AdDataMatrix*) configuration;
- (void) setConfiguration: (AdDataMatrix*) aMatrix;
- (double) factor;
- (void) setFactor: (double) value;
- (NSArray*) centre;
@end

#endif