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root/group/trunk/OOPSE-3.0/src/types/OplsTorsionType.hpp
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Comparing trunk/OOPSE-3.0/src/types/OplsTorsionType.hpp (file contents):
Revision 1930 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
Revision 2204 by gezelter, Fri Apr 15 22:04:00 2005 UTC

# Line 1 | Line 1
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
# Line 54 | Line 54 | namespace oopse {
54  
55   namespace oopse {
56  
57 < /**
58 < * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp"
59 < * @todo documentation
60 < */
61 < class OplsTorsionType : public PolynomialTorsionType{
57 >  /**
58 >   * @class OplsTorsionType OplsTorsionType.hpp "types/OplsTorsionType.hpp"
59 >   * @todo documentation
60 >   */
61 >  class OplsTorsionType : public PolynomialTorsionType{
62  
63 <    public:
63 >  public:
64  
65 <        OplsTorsionType(double v0, double v1, double v2, double v3) :  PolynomialTorsionType(){
65 >    OplsTorsionType(double v0, double v1, double v2, double v3) :  PolynomialTorsionType(){
66  
67 <            //convert OPLS Torsion Type to Polynomial Torsion type
68 <            double c0 = v0 + v2 + 0.5*(v1 + v3);
69 <            double c1 = 0.5 *(3*v3- v1);
70 <            double c2 = -v2;
71 <            double c3 = -2.0* v3;
67 >      //convert OPLS Torsion Type to Polynomial Torsion type
68 >      double c0 = v0 + v2 + 0.5*(v1 + v3);
69 >      double c1 = 0.5 *(3*v3- v1);
70 >      double c2 = -v2;
71 >      double c3 = -2.0* v3;
72  
73 <            setCoefficient(0, c0);
74 <            setCoefficient(1, c1);
75 <            setCoefficient(2, c2);
76 <            setCoefficient(3, c3);
77 <        }
73 >      setCoefficient(0, c0);
74 >      setCoefficient(1, c1);
75 >      setCoefficient(2, c2);
76 >      setCoefficient(3, c3);
77 >    }
78          
79 <        friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott);
79 >    friend std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott);
80  
81 <    private:
81 >  private:
82          
83 <        double v0_;
84 <        double v1_;
85 <        double v2_;
86 <        double v3_;
83 >    double v0_;
84 >    double v1_;
85 >    double v2_;
86 >    double v3_;
87          
88 < };
88 >  };
89  
90 < std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) {
90 >  std::ostream& operator <<(std::ostream& os, OplsTorsionType& ott) {
91  
92      os << "This OplsTorsionType has below form:" << std::endl;
93      os << ott.v0_ << " + "
94 <         << ott.v1_ << "/2*(1+cos(Omega))" << " + "
95 <         << ott.v2_ << "/2*(1-cos(2*Omega))" << " + "
96 <         << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl;
94 >       << ott.v1_ << "/2*(1+cos(Omega))" << " + "
95 >       << ott.v2_ << "/2*(1-cos(2*Omega))" << " + "
96 >       << ott.v3_ << "/2*(1+cos(3*Omega))" << std::endl;
97      return os;
98 < }
98 >  }
99  
100  
101   } //end namespace oopse

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