# | Line 48 | Line 48 | namespace OpenMD { | |
---|---|---|
48 | using namespace std; | |
49 | namespace OpenMD { | |
50 | ||
51 | < | ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan) { |
51 | > | ForceDecomposition::ForceDecomposition(SimInfo* info, InteractionManager* iMan) : info_(info), interactionMan_(iMan), needVelocities_(false) { |
52 | sman_ = info_->getSnapshotManager(); | |
53 | storageLayout_ = sman_->getStorageLayout(); | |
54 | ff_ = info_->getForceField(); | |
55 | userChoseCutoff_ = false; | |
56 | ||
57 | Globals* simParams_ = info_->getSimParams(); | |
58 | < | |
58 | > | if (simParams_->havePrintHeatFlux()) { |
59 | > | if (simParams_->getPrintHeatFlux()) { |
60 | > | needVelocities_ = true; |
61 | > | } |
62 | > | } |
63 | > | |
64 | if (simParams_->haveSkinThickness()) { | |
65 | skinThickness_ = simParams_->getSkinThickness(); | |
66 | } else { | |
# | Line 126 | Line 131 | namespace OpenMD { | |
131 | bool ForceDecomposition::checkNeighborList() { | |
132 | ||
133 | int nGroups = snap_->cgData.position.size(); | |
134 | < | |
134 | > | if (needVelocities_) |
135 | > | snap_->cgData.setStorageLayout(DataStorage::dslPosition | DataStorage::dslVelocity); |
136 | > | |
137 | // if we have changed the group identities or haven't set up the | |
138 | // saved positions we automatically will need a neighbor list update: | |
139 | ||
# | Line 154 | Line 161 | namespace OpenMD { | |
161 | ||
162 | return false; | |
163 | } | |
164 | + | |
165 | + | void ForceDecomposition::addToHeatFlux(Vector3d hf) { |
166 | + | snap_->frameData.conductiveHeatFlux += hf; |
167 | + | } |
168 | + | void ForceDecomposition::setHeatFlux(Vector3d hf) { |
169 | + | snap_->frameData.conductiveHeatFlux = hf; |
170 | + | } |
171 | + | |
172 | } |
– | Removed lines |
+ | Added lines |
< | Changed lines |
> | Changed lines |