| 51 |
|
MemoryUtils::deleteVectorOfPointer(torsions_); |
| 52 |
|
MemoryUtils::deleteVectorOfPointer(rigidBodies_); |
| 53 |
|
MemoryUtils::deleteVectorOfPointer(cutoffGroups_); |
| 54 |
< |
|
| 54 |
> |
MemoryUtils::deleteVectorOfPointer(constraintPairs_); |
| 55 |
> |
MemoryUtils::deleteVectorOfPointer(constraintElems_); |
| 56 |
|
//integrableObjects_ don't own the objects |
| 57 |
|
integrableObjects_.clear(); |
| 58 |
|
|
| 102 |
|
|
| 103 |
|
} |
| 104 |
|
|
| 105 |
+ |
void Molecule::addConstraintElem(ConstraintElem* cp) { |
| 106 |
+ |
if (std::find(constraintElems_.begin(), constraintElems_.end(), cp) == constraintElems_.end()) { |
| 107 |
+ |
constraintElems_.push_back(cp); |
| 108 |
+ |
} |
| 109 |
|
|
| 110 |
+ |
} |
| 111 |
+ |
|
| 112 |
|
void Molecule::complete() { |
| 113 |
|
|
| 114 |
|
std::set<Atom*> rigidAtoms; |
| 148 |
|
integrableObjects_.insert(integrableObjects_.end(), rigidBodies_.begin(), rigidBodies_.end()); |
| 149 |
|
} |
| 150 |
|
|
| 144 |
– |
Atom* Molecule::beginAtom(std::vector<Atom*>::iterator& i) { |
| 145 |
– |
i = atoms_.begin(); |
| 146 |
– |
return (i == atoms_.end()) ? NULL : *i; |
| 147 |
– |
} |
| 148 |
– |
|
| 149 |
– |
Atom* Molecule::nextAtom(std::vector<Atom*>::iterator& i) { |
| 150 |
– |
++i; |
| 151 |
– |
return (i == atoms_.end()) ? NULL : *i; |
| 152 |
– |
} |
| 153 |
– |
|
| 154 |
– |
Bond* Molecule::beginBond(std::vector<Bond*>::iterator& i) { |
| 155 |
– |
i = bonds_.begin(); |
| 156 |
– |
return (i == bonds_.end()) ? NULL : *i; |
| 157 |
– |
} |
| 158 |
– |
|
| 159 |
– |
Bond* Molecule::nextBond(std::vector<Bond*>::iterator& i) { |
| 160 |
– |
++i; |
| 161 |
– |
return (i == bonds_.end()) ? NULL : *i; |
| 162 |
– |
|
| 163 |
– |
} |
| 164 |
– |
|
| 165 |
– |
|
| 166 |
– |
Bend* Molecule::beginBend(std::vector<Bend*>::iterator& i) { |
| 167 |
– |
i = bends_.begin(); |
| 168 |
– |
return (i == bends_.end()) ? NULL : *i; |
| 169 |
– |
} |
| 170 |
– |
|
| 171 |
– |
Bend* Molecule::nextBend(std::vector<Bend*>::iterator& i) { |
| 172 |
– |
++i; |
| 173 |
– |
return (i == bends_.end()) ? NULL : *i; |
| 174 |
– |
} |
| 175 |
– |
|
| 176 |
– |
Torsion* Molecule::beginTorsion(std::vector<Torsion*>::iterator& i) { |
| 177 |
– |
i = torsions_.begin(); |
| 178 |
– |
return (i == torsions_.end()) ? NULL : *i; |
| 179 |
– |
} |
| 180 |
– |
|
| 181 |
– |
Torsion* Molecule::nextTorsion(std::vector<Torsion*>::iterator& i) { |
| 182 |
– |
++i; |
| 183 |
– |
return (i == torsions_.end()) ? NULL : *i; |
| 184 |
– |
} |
| 185 |
– |
|
| 186 |
– |
RigidBody* Molecule::beginRigidBody(std::vector<RigidBody*>::iterator& i) { |
| 187 |
– |
i = rigidBodies_.begin(); |
| 188 |
– |
return (i == rigidBodies_.end()) ? NULL : *i; |
| 189 |
– |
} |
| 190 |
– |
|
| 191 |
– |
RigidBody* Molecule::nextRigidBody(std::vector<RigidBody*>::iterator& i) { |
| 192 |
– |
++i; |
| 193 |
– |
return (i == rigidBodies_.end()) ? NULL : *i; |
| 194 |
– |
} |
| 195 |
– |
|
| 196 |
– |
StuntDouble* Molecule::beginIntegrableObject(std::vector<StuntDouble*>::iterator& i) { |
| 197 |
– |
i = integrableObjects_.begin(); |
| 198 |
– |
return (i == integrableObjects_.end()) ? NULL : *i; |
| 199 |
– |
} |
| 200 |
– |
|
| 201 |
– |
StuntDouble* Molecule::nextIntegrableObject(std::vector<StuntDouble*>::iterator& i) { |
| 202 |
– |
++i; |
| 203 |
– |
return (i == integrableObjects_.end()) ? NULL : *i; |
| 204 |
– |
} |
| 205 |
– |
|
| 206 |
– |
CutoffGroup* Molecule::beginCutoffGroup(std::vector<CutoffGroup*>::iterator& i) { |
| 207 |
– |
i = cutoffGroups_.begin(); |
| 208 |
– |
return (i == cutoffGroups_.end()) ? NULL : *i; |
| 209 |
– |
} |
| 210 |
– |
|
| 211 |
– |
CutoffGroup* Molecule::nextCutoffGroup(std::vector<CutoffGroup*>::iterator& i) { |
| 212 |
– |
++i; |
| 213 |
– |
return (i == cutoffGroups_.end()) ? NULL : *i; |
| 214 |
– |
} |
| 215 |
– |
|
| 216 |
– |
ConstraintPair* Molecule::beginConstraintPair(std::vector<ConstraintPair*>::iterator& i) { |
| 217 |
– |
i = constraintPairs_.begin(); |
| 218 |
– |
return (i == constraintPairs_.end()) ? NULL : *i; |
| 219 |
– |
} |
| 220 |
– |
|
| 221 |
– |
ConstraintPair* Molecule::nextConstraintPair(std::vector<ConstraintPair*>::iterator& i) { |
| 222 |
– |
++i; |
| 223 |
– |
return (i == constraintPairs_.end()) ? NULL : *i; |
| 224 |
– |
} |
| 225 |
– |
|
| 151 |
|
double Molecule::getMass() { |
| 152 |
|
StuntDouble* sd; |
| 153 |
|
std::vector<StuntDouble*>::iterator i; |
