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Comparing trunk/OOPSE-4/src/types/DirectionalAtomType.hpp (file contents):
Revision 1652 by gezelter, Tue Oct 26 22:25:19 2004 UTC vs.
Revision 2787 by gezelter, Mon Jun 5 18:24:45 2006 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 {
8 –  /**
9 –   * @class DirectionalAtomType
10 –   *
11 –   * DirectionalAtomType is what OOPSE looks to for unchanging data
12 –   * about a directional atoms.
13 –   */
14 –  class DirectionalAtomType : public AtomType {
15 –    
16 –  public:
17 –    
18 –    DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
49  
50 <    Mat3x3d getI() {return I;}
51 <    void    setI(Mat3x3d theI) {I = theI;}
50 > /**
51 > * @class DirectionalAtomType
52 > *
53 > * DirectionalAtomType is what OOPSE looks to for unchanging data
54 > * about a directional atoms.
55 > */
56 > class DirectionalAtomType : public AtomType {
57  
58 <    void    setDipole() { atp.is_Dipole = 1; atp.is_Electrostatic = 1; }
58 >    public:
59  
60 <    void    setGayBerne() { atp.is_GayBerne = 1; }
60 >        DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61  
62 <    void    setSticky() { atp.is_Sticky = 1; }
62 >        Mat3x3d getI() {return I;}
63  
64 <    void    setShape() { atp.is_Shape = 1;}
64 >        void    setI(Mat3x3d theI) {I = theI;}
65  
66 <                
67 <  private:
68 <    
69 <    Mat3x3d I;
70 <    
71 <  };
66 >        RotMat3x3d getElectroBodyFrame() {
67 >            return electroBodyFrame_;
68 >        }
69 >
70 >        void setElectroBodyFrame(const RotMat3x3d& electroBodyFrame) {
71 >            electroBodyFrame_ =electroBodyFrame;
72 >        }
73 >
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 >        virtual void complete();
83 >
84 >    private:
85 >
86 >        Mat3x3d I;
87 >        RotMat3x3d electroBodyFrame_;
88 > };
89 >
90 >
91 > struct StickyParam {
92 >  RealType w0;
93 >  RealType v0;
94 >  RealType v0p;
95 >  RealType rl;
96 >  RealType ru;
97 >  RealType rlp;
98 >  RealType rup;
99 > };
100 >
101 > struct GayBerneParam{
102 >  RealType GB_d;
103 >  RealType GB_l;
104 >  RealType GB_eps;
105 >  RealType GB_eps_ratio;
106 >  RealType GB_dw;
107 > };
108 >
109 > typedef SimpleTypeData<StickyParam> StickyParamGenericData;
110 >
111 > typedef SimpleTypeData<GayBerneParam> GayBerneParamGenericData;
112 >
113 > typedef SimpleTypeData<Vector3d> Vector3dGenericData;
114 >  
115   }
116   #endif

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