130 |
|
integrableObject->setTrq(trq); |
131 |
|
} |
132 |
|
} |
133 |
– |
|
134 |
– |
// set vraw to be the unmodulated potential |
135 |
– |
lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
136 |
– |
curSnapshot->statData[Stats::VRAW] = lrPot_; |
137 |
– |
|
138 |
– |
// modulate the potential and update the snapshot |
139 |
– |
lrPot_ *= factor_; |
140 |
– |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
133 |
|
} |
134 |
+ |
|
135 |
+ |
// set vraw to be the unmodulated potential |
136 |
+ |
lrPot_ = curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL]; |
137 |
+ |
curSnapshot->statData[Stats::VRAW] = lrPot_; |
138 |
|
|
139 |
+ |
// modulate the potential and update the snapshot |
140 |
+ |
lrPot_ *= factor_; |
141 |
+ |
curSnapshot->statData[Stats::LONG_RANGE_POTENTIAL] = lrPot_; |
142 |
+ |
|
143 |
+ |
|
144 |
|
// do crystal restraint forces for thermodynamic integration |
145 |
|
if (simParam->getUseSolidThermInt()) { |
146 |
|
|