94 |
|
RigidBodyStamp* rbStamp; |
95 |
|
int nAtoms; |
96 |
|
int nRigidBodies; |
97 |
< |
std::vector<double> mass; |
97 |
> |
std::vector<RealType> mass; |
98 |
|
Vector3d coor; |
99 |
|
Vector3d refMolCom; |
100 |
|
int nAtomsInRb; |
101 |
< |
double totMassInRb; |
102 |
< |
double currAtomMass; |
103 |
< |
double molMass; |
101 |
> |
RealType totMassInRb; |
102 |
> |
RealType currAtomMass; |
103 |
> |
RealType molMass; |
104 |
|
|
105 |
|
nAtoms= myStamp->getNAtoms(); |
106 |
|
nRigidBodies = myStamp->getNRigidBodies(); |
182 |
|
refCoords[i] -= refMolCom; |
183 |
|
} |
184 |
|
|
185 |
< |
double getAtomMass(const std::string& at, ForceField* myFF) { |
186 |
< |
double mass; |
185 |
> |
RealType getAtomMass(const std::string& at, ForceField* myFF) { |
186 |
> |
RealType mass; |
187 |
|
AtomType* atomType= myFF->getAtomType(at); |
188 |
|
if (atomType != NULL) { |
189 |
|
mass = atomType->getMass(); |
194 |
|
return mass; |
195 |
|
} |
196 |
|
|
197 |
< |
double getMolMass(MoleculeStamp *molStamp, ForceField *myFF) { |
197 |
> |
RealType getMolMass(MoleculeStamp *molStamp, ForceField *myFF) { |
198 |
|
int nAtoms; |
199 |
< |
double totMass = 0; |
199 |
> |
RealType totMass = 0; |
200 |
|
nAtoms = molStamp->getNAtoms(); |
201 |
|
|
202 |
|
for(size_t i = 0; i < nAtoms; i++) { |
207 |
|
} |
208 |
|
RotMat3x3d latVec2RotMat(const Vector3d& lv){ |
209 |
|
|
210 |
< |
double theta =acos(lv[2]); |
211 |
< |
double phi = atan2(lv[1], lv[0]); |
212 |
< |
double psi = 0; |
210 |
> |
RealType theta =acos(lv[2]); |
211 |
> |
RealType phi = atan2(lv[1], lv[0]); |
212 |
> |
RealType psi = 0; |
213 |
|
|
214 |
|
return RotMat3x3d(phi, theta, psi); |
215 |
|
|