72 |
|
|
73 |
|
/** Returns the total number of atoms in this SimModel */ |
74 |
|
unsigned int getNAtoms() { |
75 |
< |
return nAtom_; |
75 |
> |
return nAtoms_; |
76 |
|
} |
77 |
|
|
78 |
|
/** Returns the total number of bonds in this SimModel */ |
79 |
|
unsigned int getNBonds(){ |
80 |
< |
return nBond_; |
80 |
> |
return nBonds_; |
81 |
|
} |
82 |
|
|
83 |
|
/** Returns the total number of bends in this SimModel */ |
84 |
|
unsigned int getNBends() { |
85 |
< |
return nBend_; |
85 |
> |
return nBends_; |
86 |
|
} |
87 |
|
|
88 |
|
/** Returns the total number of torsions in this SimModel */ |
89 |
|
unsigned int getNTorsions() { |
90 |
< |
return nTorsion_; |
90 |
> |
return nTorsions_; |
91 |
|
} |
92 |
|
|
93 |
|
/** Returns the total number of rigid bodies in this SimModel */ |
125 |
|
Molecule* nextMolecule(std::vector<Molecule*>::iterator& i); |
126 |
|
|
127 |
|
/** Returns the number of degrees of freedom */ |
128 |
< |
int getNDF(); |
128 |
> |
int getNDF() { |
129 |
> |
return ndf_; |
130 |
> |
} |
131 |
|
|
132 |
|
/** Returns the number of raw degrees of freedom */ |
133 |
< |
int getNDFRaw(); |
133 |
> |
int getNDFRaw() { |
134 |
> |
return ndfRaw_; |
135 |
> |
} |
136 |
|
|
137 |
|
/** Returns the number of translational degrees of freedom */ |
138 |
< |
int getNDFtranslational(); |
138 |
> |
int getNDFTrans() { |
139 |
> |
return ndfTrans_; |
140 |
> |
} |
141 |
|
|
142 |
|
/** Returns the snapshot manager. */ |
143 |
|
SnapshotManager* getSnapshotManager() { |
150 |
|
} |
151 |
|
|
152 |
|
private: |
153 |
+ |
|
154 |
+ |
void calcNDF(); |
155 |
+ |
void calcNDFRaw(); |
156 |
+ |
void calcNDFTrans(); |
157 |
+ |
|
158 |
+ |
int ndf_; |
159 |
+ |
int ndfRaw_; |
160 |
+ |
int ndfTrans_; |
161 |
|
|
162 |
< |
int nAtom_; |
163 |
< |
int nBond_; |
164 |
< |
int nBend_; |
165 |
< |
int nTorsion_; |
166 |
< |
int nRigidBody_; |
167 |
< |
int nCutoffGroup_; |
162 |
> |
int nAtoms_; |
163 |
> |
int nBonds_; |
164 |
> |
int nBends_; |
165 |
> |
int nTorsions_; |
166 |
> |
int nRigidBodies_; |
167 |
> |
int nIntegrableObjects_; |
168 |
> |
int nCutoffGroups_; |
169 |
|
int nConstraints_; |
170 |
|
|
171 |
|
std::vector<Molecule*> molecules_; /**< Molecule array */ |