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root/group/trunk/OOPSE/libmdtools/SRI.hpp
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Comparing trunk/OOPSE/libmdtools/SRI.hpp (file contents):
Revision 378 by mmeineke, Fri Mar 21 17:42:12 2003 UTC vs.
Revision 1097 by gezelter, Mon Apr 12 20:32:20 2004 UTC

# Line 4 | Line 4
4   #include <iostream>
5  
6   #include "Atom.hpp"
7 + #include "DirectionalAtom.hpp"
8   #include "AbstractClasses.hpp"
9  
10   // a little home-made vector structure
# Line 103 | Line 104 | class ConstrainedBond : public Bond{ (public)
104    
105    void printMe( void ){
106      std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
107 +              << ": " << c_p_a->getIndex() << " - "
108 +              << c_p_b->getIndex()
109                << ", d0 = " << d0 << "\n";
110    }
111  
# Line 111 | Line 114 | class QuadraticBend : public Bend{
114    double d0;
115   };
116  
117 + class HarmonicBond : public Bond{
118 +
119 + public:
120 +  HarmonicBond(Atom &a, Atom &b, double theR0, double theK0 );
121 +  ~HarmonicBond(){}
122 +
123 +  void printMe( void ){
124 +    std::cerr << c_p_a->getType() << " - " << c_p_b->getType()
125 +              << ": " << c_p_a->getIndex() << " - "
126 +              << c_p_b->getIndex()
127 +              << ", d0 = " << d0 << ", k0 = " << k0 <<"\n";
128 +  }
129 +
130 +  private:
131 +  double bond_force( double r_ab );
132 +  double d0;
133 +  double k0;
134 +
135 + };
136 +
137   class QuadraticBend : public Bend{
138  
139   public:
# Line 172 | Line 195 | class CubicTorsion : public Torsion{ (public)
195                       double the_k4 );
196    void printMe( void ){
197      std::cerr << c_p_a->getType() << " - " << c_p_b->getType() << " - "
198 <              << c_p_c->getType() << " - " << c_p_d->getType()
198 >              << c_p_c->getType() << " - " << c_p_d->getType() << ": "
199 >              << c_p_a->getIndex() << " - " << c_p_b->getIndex() << " - "
200 >              << c_p_c->getIndex() << " - " << c_p_d->getIndex()
201                << ", k1 = " << k1 << "; k2 = " << k2
202                << "; k3 = " << k3 << "; k4 =" << k4 << "\n";
203    }

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