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Comparing trunk/OOPSE-3.0/src/types/ShapeAtomType.hpp (file contents):
Revision 1652 by gezelter, Tue Oct 26 22:25:19 2004 UTC vs.
Revision 2211 by chrisfen, Thu Apr 21 14:12:19 2005 UTC

# Line 1 | Line 1
1 + /*
2 + * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3 + *
4 + * The University of Notre Dame grants you ("Licensee") a
5 + * non-exclusive, royalty free, license to use, modify and
6 + * redistribute this software in source and binary code form, provided
7 + * that the following conditions are met:
8 + *
9 + * 1. Acknowledgement of the program authors must be made in any
10 + *    publication of scientific results based in part on use of the
11 + *    program.  An acceptable form of acknowledgement is citation of
12 + *    the article in which the program was described (Matthew
13 + *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14 + *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15 + *    Parallel Simulation Engine for Molecular Dynamics,"
16 + *    J. Comput. Chem. 26, pp. 252-271 (2005))
17 + *
18 + * 2. Redistributions of source code must retain the above copyright
19 + *    notice, this list of conditions and the following disclaimer.
20 + *
21 + * 3. Redistributions in binary form must reproduce the above copyright
22 + *    notice, this list of conditions and the following disclaimer in the
23 + *    documentation and/or other materials provided with the
24 + *    distribution.
25 + *
26 + * This software is provided "AS IS," without a warranty of any
27 + * kind. All express or implied conditions, representations and
28 + * warranties, including any implied warranty of merchantability,
29 + * fitness for a particular purpose or non-infringement, are hereby
30 + * excluded.  The University of Notre Dame and its licensors shall not
31 + * be liable for any damages suffered by licensee as a result of
32 + * using, modifying or distributing the software or its
33 + * derivatives. In no event will the University of Notre Dame or its
34 + * licensors be liable for any lost revenue, profit or data, or for
35 + * direct, indirect, special, consequential, incidental or punitive
36 + * damages, however caused and regardless of the theory of liability,
37 + * arising out of the use of or inability to use software, even if the
38 + * University of Notre Dame has been advised of the possibility of
39 + * such damages.
40 + */
41 +
42   /**
43   * @file ShapeAtomType.hpp
44   * @author Dan Gezelter
# Line 12 | Line 53
53   #include "math/RealSphericalHarmonic.hpp"
54   #include "math/SquareMatrix3.hpp"
55   #include "types/DirectionalAtomType.hpp"
56 + #include "utils/simError.h"
57  
58   namespace oopse {
17 –  using namespace std;
59    
60 +  
61    class ShapeAtomType : public DirectionalAtomType {
62      
63    public:
# Line 23 | Line 65 | namespace oopse {
65      ShapeAtomType() : DirectionalAtomType() { atp.is_Shape = 1; }
66      ~ShapeAtomType();
67          
68 <    vector<RealSphericalHarmonic*> getContactFuncs(void) {return contactFuncs;}
69 <    vector<RealSphericalHarmonic*> getRangeFuncs(void) {return rangeFuncs;}
70 <    vector<RealSphericalHarmonic*> getStrengthFuncs(void) {return strengthFuncs;}
68 >    std::vector<RealSphericalHarmonic*> getContactFuncs(void) {return contactFuncs;}
69 >    std::vector<RealSphericalHarmonic*> getRangeFuncs(void) {return rangeFuncs;}
70 >    std::vector<RealSphericalHarmonic*> getStrengthFuncs(void) {return strengthFuncs;}
71      
72 <    void setContactFuncs(vector<RealSphericalHarmonic*> cf) {
72 >    void setContactFuncs(std::vector<RealSphericalHarmonic*> cf) {
73        contactFuncs = cf;
74      }
75 <    void setRangeFuncs(vector<RealSphericalHarmonic*> rf) {
75 >    void setRangeFuncs(std::vector<RealSphericalHarmonic*> rf) {
76        rangeFuncs = rf;
77      }
78 <    void setStrengthFuncs(vector<RealSphericalHarmonic*> sf) {
78 >    void setStrengthFuncs(std::vector<RealSphericalHarmonic*> sf) {
79        strengthFuncs = sf;
80      }
81      
# Line 58 | Line 100 | namespace oopse {
100       */
101      double getStrengthValueAt(double costheta, double phi);
102      
103 +    virtual void complete();
104 +    
105    private:
106      
107 <    vector<RealSphericalHarmonic*> contactFuncs;  // The contact functions
108 <    vector<RealSphericalHarmonic*> rangeFuncs;    // The range functions
109 <    vector<RealSphericalHarmonic*> strengthFuncs; // The strength functions
107 >    std::vector<RealSphericalHarmonic*> contactFuncs;  // The contact functions
108 >    std::vector<RealSphericalHarmonic*> rangeFuncs;    // The range functions
109 >    std::vector<RealSphericalHarmonic*> strengthFuncs; // The strength functions
110      
111    };
112   }

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