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Comparing trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp (file contents):
Revision 1652 by gezelter, Tue Oct 26 22:25:19 2004 UTC vs.
Revision 2220 by chrisfen, Thu May 5 14:47:35 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   #ifndef TYPES_DIRECTIONALATOMTYPE_HPP
43   #define TYPES_DIRECTIONALATOMTYPE_HPP
44  
# Line 5 | Line 46 | namespace oopse {
46   #include "math/SquareMatrix3.hpp"
47  
48   namespace oopse {
49 +
50    /**
51     * @class DirectionalAtomType
52     *
# Line 12 | Line 54 | namespace oopse {
54     * about a directional atoms.
55     */
56    class DirectionalAtomType : public AtomType {
57 <    
57 >
58    public:
59 <    
59 >
60      DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61  
62      Mat3x3d getI() {return I;}
63 +
64      void    setI(Mat3x3d theI) {I = theI;}
65  
66 <    void    setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }
66 >    RotMat3x3d getElectroBodyFrame() {
67 >      return electroBodyFrame_;
68 >    }
69  
70 <    void    setGayBerne() { atp.is_GayBerne = 1; }
70 >    void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71 >      electroBodyFrame_ =electroBodyFrame;
72 >    }
73  
74 <    void    setSticky() { atp.is_Sticky = 1; }
74 >    void setDipole() { atp.is_Dipole = 1; }
75 >    void setSplitDipole() { atp.is_SplitDipole = 1; atp.is_Dipole=1;}
76 >    void setQuadrupole() { atp.is_Quadrupole = 1; }
77 >    void setGayBerne() { atp.is_GayBerne = 1; }
78 >    void setSticky() { atp.is_Sticky = 1; }
79 >    void setStickyPower() { atp.is_StickyPower = 1; }
80 >    void setShape() { atp.is_Shape = 1;}
81  
82 <    void    setShape() { atp.is_Shape = 1;}
82 >    virtual void complete();
83  
31 –                
84    private:
85 <    
85 >
86      Mat3x3d I;
87 <    
87 >    RotMat3x3d electroBodyFrame_;
88    };
89 +
90 +
91 +  struct StickyParam {
92 +    double w0;
93 +    double v0;
94 +    double v0p;
95 +    double rl;
96 +    double ru;
97 +    double rlp;
98 +    double rup;
99 +  };
100 +
101 +  typedef SimpleTypeData<StickyParam> StickyParamGenericData;
102 +
103 +  typedef SimpleTypeData<Vector3d> Vector3dGenericData;
104 +  
105   }
106   #endif

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