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 |
|
|
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: |
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 |
|
} |