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root/OpenMD/trunk/src/restraints/Restraints.hpp
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Comparing trunk/src/restraints/Restraints.hpp (file contents):
Revision 962 by gezelter, Fri Apr 15 22:04:00 2005 UTC vs.
Revision 963 by tim, Wed May 17 21:51:42 2006 UTC

# Line 55 | Line 55 | namespace oopse {
55    class Restraints{
56      
57    public:
58 <    Restraints(SimInfo * info, double lambdaVal, double lambdaExp);
58 >    Restraints(SimInfo * info, RealType lambdaVal, RealType lambdaExp);
59      ~Restraints();
60      
61 <    void Calc_rVal(Vector3d &position, double refPosition[3]);
62 <    void Calc_body_thetaVal(RotMat3x3d &matrix, double refUnit[3]);
63 <    void Calc_body_omegaVal(double zAngle);
64 <    double Calc_Restraint_Forces();
65 <    double getVharm() { return harmPotent; }
61 >    void Calc_rVal(Vector3d &position, RealType refPosition[3]);
62 >    void Calc_body_thetaVal(RotMat3x3d &matrix, RealType refUnit[3]);
63 >    void Calc_body_omegaVal(RealType zAngle);
64 >    RealType Calc_Restraint_Forces();
65 >    RealType getVharm() { return harmPotent; }
66      
67    private:
68      SimInfo * info_;
# Line 72 | Line 72 | namespace oopse {
72      
73      int i, j;
74      
75 <    double scaleLam;
76 <    double delRx, delRy, delRz;
77 <    double theta, omega;
78 <    double vProj0[3];
79 <    double vProjDist;
80 <    double uTx, uTy, uTz, vTx, vTy, vTz;
81 <    double ub0x, ub0y, ub0z, vb0x, vb0y, vb0z;
82 <    double kTheta, kOmega, kDist;
83 <    double restraintFrc[3];
84 <    double restraintTrq[3];
85 <    double normalize;
86 <    double dVdrx, dVdry, dVdrz;
87 <    double dVdux, dVduy, dVduz;
88 <    double dVdvx, dVdvy, dVdvz;
89 <    double harmPotent;
90 <    double lambdaValue;
91 <    double lambdaK;
75 >    RealType scaleLam;
76 >    RealType delRx, delRy, delRz;
77 >    RealType theta, omega;
78 >    RealType vProj0[3];
79 >    RealType vProjDist;
80 >    RealType uTx, uTy, uTz, vTx, vTy, vTz;
81 >    RealType ub0x, ub0y, ub0z, vb0x, vb0y, vb0z;
82 >    RealType kTheta, kOmega, kDist;
83 >    RealType restraintFrc[3];
84 >    RealType restraintTrq[3];
85 >    RealType normalize;
86 >    RealType dVdrx, dVdry, dVdrz;
87 >    RealType dVdux, dVduy, dVduz;
88 >    RealType dVdvx, dVdvy, dVdvz;
89 >    RealType harmPotent;
90 >    RealType lambdaValue;
91 >    RealType lambdaK;
92      
93      char *token;
94      char fileName[200];

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