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root/group/trunk/OOPSE/libmdtools/SRI.hpp
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Comparing:
branches/mmeineke/OOPSE/libmdtools/SRI.hpp (file contents), Revision 377 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
trunk/OOPSE/libmdtools/SRI.hpp (file contents), Revision 704 by tim, Wed Aug 20 19:11:51 2003 UTC

# Line 103 | Line 103 | class ConstrainedBond : public Bond{ (public)
103    
104    void printMe( void ){
105      std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
106 +              << ": " << c_p_a->getIndex() << " - "
107 +              << c_p_b->getIndex()
108                << ", d0 = " << d0 << "\n";
109    }
110  
# Line 111 | Line 113 | class QuadraticBend : public Bend{
113    double d0;
114   };
115  
116 + class HarmonicBond : public Bond{
117 +
118 + public:
119 +  HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 );
120 +  ~HarmonicBond(){}
121 +
122 +  void printMe( void ){
123 +    std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
124 +              << ": " << c_p_a->getIndex() << " - "
125 +              << c_p_b->getIndex()
126 +              << ", d0 = " << d0 << ", k0 = " << k0 <<"\n";
127 +  }
128 +
129 +  private:
130 +  double bond_force( double r_ab );
131 +  double d0;
132 +  double k0;
133 +
134 + };
135 +
136   class QuadraticBend : public Bend{
137  
138   public:
# Line 138 | Line 160 | class GhostBend : public Bend{ (public)
160   class GhostBend : public Bend{
161  
162   public:
163 <  GhostBend( Atom &a, Atom &b );
163 >  GhostBend( Atom &a, Atom &b, Atom &c );
164    ~GhostBend(){}
165  
166    void calc_forces( void );
# Line 172 | Line 194 | class CubicTorsion : public Torsion{ (public)
194                       double the_k4 );
195    void printMe( void ){
196      std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
197 <              << c_p_c->getType() << " - " << c_p_d->getType()
197 >              << c_p_c->getType() << " - " << c_p_d->getType() << ": "
198 >              << c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
199 >              << c_p_c->getIndex() << " - " << c_p_d->getIndex()
200                << ", k1 = " << k1 << "; k2 = " << k2
201                << "; k3 = " << k3 << "; k4 =" << k4 << "\n";
202    }

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