Adun  0.83
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AdunMoleculeCavity.h
1 /*
2  Project: AsepMD
3 
4  Copyright (C) 2005, 2006 Ignacio Fdez. Galván, Michael Johnston & Jordi Villá-Freixa
5 
6  Authors: Ignacio Fdez. Galván, Michael Johnston
7 
8  This application is free software; you can redistribute it and/or
9  modify it under the terms of the GNU General Public
10  License as published by the Free Software Foundation; either
11  version 2 of the License, or (at your option) any later version.
12 
13  This application is distributed in the hope that it will be useful,
14  but WITHOUT ANY WARRANTY; without even the implied warranty of
15  MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
16  Library General Public License for more details.
17 
18  You should have received a copy of the GNU General Public
19  License along with this library; if not, write to the Free
20  Software Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111 USA.
21 */
22 
23 #ifndef _ADUN_MOLECULE_CAVITY_
24 #define _ADUN_MOLECULE_CAVITY_
25 #include <Foundation/Foundation.h>
26 #include <Base/AdMatrix.h>
27 #include <Base/AdVector.h>
28 #include "AdunKernel/AdunMemoryManager.h"
29 #include "AdunKernel/AdunDataMatrix.h"
30 #include "AdunKernel/AdGridDelegate.h"
31 
66 @interface AdMoleculeCavity: NSObject <AdGridDelegate>
67 {
68  @private
69  double factor;
70  double* radii;
73  NSString* vdwType;
74  NSMutableArray* cavityExtremes;
75  AdMatrix* moleculeCoordinates;
76  AdDataMatrix* moleculeConfiguration;
77 }
81 - (id) init;
85 - (id) initWithVdwType: (NSString*) type;
90 - (id) initWithVdwType: (NSString*) string
91  factor: (double) factorValue;
96 - (id) initWithSystem: (id) system factor: (double) factorValue;
118 - (id) initWithConfiguration: (AdDataMatrix*) matrix
119  vdwParameters: (AdDataMatrix*) table
120  vdwType: (NSString*) string
121  factor: (double) factorValue;
126 - (AdDataMatrix*) vdwParameters;
132 - (void) setVdwParameters: (AdDataMatrix*) table;
136 - (NSString*) vdwType;
141 - (void) setVdwType: (NSString*) type;
146 - (AdDataMatrix*) configuration;
152 - (void) setConfiguration: (AdDataMatrix*) aMatrix;
156 - (double) factor;
161 - (void) setFactor: (double) value;
165 - (NSArray*) centre;
166 @end
167 
168 #endif