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Comparing trunk/OOPSE-3.0/src/types/DirectionalAtomType.hpp (file contents):
Revision 1634 by gezelter, Fri Oct 22 21:21:02 2004 UTC vs.
Revision 2094 by gezelter, Wed Mar 9 14:26:15 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 {
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; }
19 –    ~DirectionalAtomType();
49  
50 <    /**
51 <     * Finishes off the DirectionalAtomType by communicating the
52 <     * logical portions of the structure to the Fortran atype module
53 <     */
54 <    void    complete();
55 <        
56 <    Mat3x3d getI() {return I;}
28 <    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; }
31 <    bool    isDipole()  { return atp.is_Dipole; }
58 >    public:
59  
60 <    void    setGayBerne() { atp.is_GayBerne = 1; }
34 <    bool    isGayBerne()  { return atp.is_GayBerne; }
60 >        DirectionalAtomType() : AtomType() { atp.is_Directional = 1; }
61  
62 <    void    setSticky() { atp.is_Sticky = 1; }
37 <    bool    isSticky()  { return atp.is_Sticky; }
62 >        Mat3x3d getI() {return I;}
63  
64 <    void    setShape() { atp.is_Shape = 1;}
65 <    bool    isShape()  { return atp.is_Shape; }
66 <                
67 <  private:
68 <    
69 <    Mat3x3d I;
70 <    
71 <  };
64 >        void    setI(Mat3x3d theI) {I = theI;}
65 >
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 setShape() { atp.is_Shape = 1;}
80 >
81 >        virtual void complete();
82 >
83 >    private:
84 >
85 >        Mat3x3d I;
86 >        RotMat3x3d electroBodyFrame_;
87 > };
88 >
89 >
90 > struct StickyParam {
91 > double w0;
92 > double v0;
93 > double v0p;
94 > double rl;
95 > double ru;
96 > double rlp;
97 > double rup;
98 > };
99 >
100 > typedef SimpleTypeData<StickyParam> StickyParamGenericData;
101 >
102 > typedef SimpleTypeData<Vector3d> Vector3dGenericData;
103 >  
104   }
105   #endif

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