8 |
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9 |
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public: |
10 |
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11 |
< |
Molecule( int start_index, int n_members, Atom *atoms ); |
11 |
> |
Molecule( int theNMembers, Atom **atomStart ); |
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~Molecule(); |
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14 |
< |
int get_n_members( void ); |
15 |
< |
Atom* get_member( int index ); |
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> |
int getNMembers( void ) { return nMembers; } |
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> |
Atom* getMember( int index ) { return myAtoms[index]; } |
16 |
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17 |
< |
void set_n_bonds( int n_bonds ); |
18 |
< |
int get_n_bonds( void ); |
19 |
< |
void set_bond( Bond* the_bond, int index ); |
20 |
< |
Bond* get_bond( int index ); |
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> |
void setBonds( int theNBonds, Bond** bondStart ); |
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> |
int getNBonds( void ) { return nBonds; } |
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> |
Bond* getBond( int index ) { return myBonds[index]; } |
20 |
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21 |
< |
void set_n_bends( int n_bends ); |
22 |
< |
int get_n_bends( void ); |
23 |
< |
void set_bend( Bend* the_bend, int index ); |
25 |
< |
Bend* get_bend( int index ); |
21 |
> |
void setBends( int theNBends, Bend** bendStart ); |
22 |
> |
int getNBends( void ) { return nBends; } |
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> |
Bend* getBend( int index ) { return myBends[index]; } |
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25 |
< |
void set_n_torsions( int n_torsions ); |
26 |
< |
int get_n_torsions( void ); |
27 |
< |
void set_torsion( Torsion* the_torsion, int index ); |
30 |
< |
Torsion* get_torsion( int index ); |
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> |
void setTorsions( int theNTorsions, Torsion** torsionStart ); |
26 |
> |
int getNTorsions( void ) { return nTorsions; } |
27 |
> |
Torsion* getTorsion( int index ) { return myTorsions[index]; } |
28 |
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29 |
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private: |
30 |
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31 |
< |
int c_start_index; |
32 |
< |
int c_n_members; |
36 |
< |
Atom* my_atoms; |
31 |
> |
int nMembers; |
32 |
> |
Atom** myAtoms; |
33 |
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34 |
< |
int c_n_bonds; |
35 |
< |
Bond* my_bonds; |
34 |
> |
int nBonds; |
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> |
Bond** myBonds; |
36 |
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37 |
< |
int c_n_bends; |
38 |
< |
Bend* my_bends; |
37 |
> |
int nBends; |
38 |
> |
Bend** myBends; |
39 |
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40 |
< |
int c_n_torsions; |
41 |
< |
Torsion* my_torsions; |
40 |
> |
int nTorsions; |
41 |
> |
Torsion** myTorsions; |
42 |
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43 |
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}; |
44 |
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