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root/OpenMD/trunk/src/brains/ForceManager.hpp
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Comparing trunk/src/brains/ForceManager.hpp (file contents):
Revision 507 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 1275 by cli2, Fri Jul 4 20:54:29 2008 UTC

# Line 51 | Line 51
51   #define BRAINS_FORCEMANAGER_HPP
52  
53   #include "brains/SimInfo.hpp"
54 <
54 > #include "primitives/Molecule.hpp"
55   namespace oopse {
56 –
56    /**
57     * @class ForceManager ForceManager.hpp "brains/ForceManager.hpp"
58 <   * ForceManager is responsible for calculating the short range interactions (c++) and
59 <   * long range interactions(fortran). If fortran side is not setup before the force calculation,
60 <   * call SimInfo's update function to settle it down.
61 <   * @note the reason we delay fortran side's setup is that some applications (Dump2XYZ etc.)
62 <   * may not need force calculation, why bother?
58 >   * ForceManager is responsible for calculating the short range
59 >   * interactions (C++) and long range interactions (Fortran). If the
60 >   * Fortran side is not set up before the force calculation, call
61 >   * SimInfo's update function to settle it down.
62 >   *
63 >   * @note the reason we delay fortran side's setup is that some
64 >   * applications (Dump2XYZ etc.) may not need force calculation, so why
65 >   * bother?
66     */
67    class ForceManager {
68  
# Line 69 | Line 71 | namespace oopse {
71          
72      virtual ~ForceManager() {}
73  
74 <    //public virtual function should be avoided
75 <    /**@todo need refactory */
74 >    // public virtual functions should be avoided
75 >    /**@todo needs refactoring */
76      virtual void calcForces(bool needPotential, bool needStress);
77  
78      virtual void init() {}
# Line 82 | Line 84 | namespace oopse {
84  
85      virtual void calcLongRangeInteraction(bool needPotential, bool needStress);
86  
87 <    virtual void postCalculation();
87 >    virtual void postCalculation(bool needStress);
88  
89      SimInfo * info_;        
90  
91 +    std::map<Bend*, BendDataSet> bendDataSets;
92 +    std::map<Torsion*, TorsionDataSet> torsionDataSets;
93 +    std::map<Inversion*, InversionDataSet> inversionDataSets;
94 +    Mat3x3d tau;
95 +    
96    };
97  
98   } //end namespace oopse

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