# | Line 87 | Line 87 | namespace OpenMD { | |
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87 | cellOffsets_.push_back( Vector3i(1, -1,1) ); | |
88 | } | |
89 | ||
90 | < | SelfData ForceDecomposition::fillSelfData(int atom1) { |
91 | < | SelfData sdat; |
90 | > | void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { |
91 | > | |
92 | // Still Missing atype, skippedCharge, potVec pot, | |
93 | if (storageLayout_ & DataStorage::dslElectroFrame) { | |
94 | sdat.eFrame = &(snap_->atomData.electroFrame[atom1]); | |
# | Line 113 | Line 113 | namespace OpenMD { | |
113 | if (storageLayout_ & DataStorage::dslParticlePot) { | |
114 | sdat.particlePot = &(snap_->atomData.particlePot[atom1]); | |
115 | } | |
116 | – | |
117 | – | return sdat; |
116 | } | |
117 | ||
118 | bool ForceDecomposition::checkNeighborList() { | |
# | Line 124 | Line 122 | namespace OpenMD { | |
122 | // if we have changed the group identities or haven't set up the | |
123 | // saved positions we automatically will need a neighbor list update: | |
124 | ||
125 | < | if ( saved_CG_positions_.size() != nGroups ) return true; |
125 | > | if ( saved_CG_positions_.size() != nGroups ) { |
126 | > | cerr << "build because size\n"; |
127 | > | return true; |
128 | > | } |
129 | ||
130 | RealType dispmax = 0.0; | |
131 | Vector3d disp; | |
# | Line 142 | Line 143 | namespace OpenMD { | |
143 | // a conservative test of list skin crossings | |
144 | dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); | |
145 | ||
146 | < | return (dispmax > skinThickness_); |
146 | > | |
147 | > | if (dispmax > skinThickness_) { |
148 | > | cerr << "build because movement\n"; |
149 | > | return (dispmax > skinThickness_); |
150 | > | } |
151 | > | return false; |
152 | } | |
153 | } |
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