112 |
|
double* pos; |
113 |
|
double* trq; |
114 |
|
double* A; |
115 |
< |
double* unitFrame; |
115 |
> |
double* electroFrame; |
116 |
|
double* rc; |
117 |
|
|
118 |
|
//get current snapshot from SimInfo |
124 |
|
pos = config->getArrayPointer(DataStorage::dslPosition); |
125 |
|
trq = config->getArrayPointer(DataStorage::dslTorque); |
126 |
|
A = config->getArrayPointer(DataStorage::dslAmat); |
127 |
< |
unitFrame = config->getArrayPointer(DataStorage::dslUnitFrame); |
127 |
> |
electroFrame = config->getArrayPointer(DataStorage::dslElectroFrame); |
128 |
|
|
129 |
|
//calculate the center of mass of cutoff group |
130 |
|
SimInfo::MoleculeIterator mi; |
159 |
|
doForceLoop( pos, |
160 |
|
rc, |
161 |
|
A, |
162 |
< |
unitFrame, |
162 |
> |
electroFrame, |
163 |
|
frc, |
164 |
|
trq, |
165 |
|
tau.getArrayPointer(), |