# | Line 89 | Line 89 | namespace OpenMD { | |
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89 | ||
90 | void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) { | |
91 | ||
92 | < | sdat.atype = ff_->getAtomType(idents[atom1]); |
92 | > | sdat.atype = atypesLocal[atom1]; |
93 | > | |
94 | > | sdat.pot = &embeddingPot; |
95 | ||
96 | // Still Missing skippedCharge | |
97 | if (storageLayout_ & DataStorage::dslElectroFrame) { | |
# | Line 112 | Line 114 | namespace OpenMD { | |
114 | sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]); | |
115 | } | |
116 | ||
117 | + | if (storageLayout_ & DataStorage::dslSkippedCharge) { |
118 | + | sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]); |
119 | + | } |
120 | + | |
121 | if (storageLayout_ & DataStorage::dslParticlePot) { | |
122 | sdat.particlePot = &(snap_->atomData.particlePot[atom1]); | |
123 | } | |
# | Line 124 | Line 130 | namespace OpenMD { | |
130 | // if we have changed the group identities or haven't set up the | |
131 | // saved positions we automatically will need a neighbor list update: | |
132 | ||
133 | < | if ( saved_CG_positions_.size() != nGroups ) { |
128 | < | cerr << "build because size\n"; |
129 | < | return true; |
130 | < | } |
133 | > | if ( saved_CG_positions_.size() != nGroups ) return true; |
134 | ||
135 | RealType dispmax = 0.0; | |
136 | Vector3d disp; | |
# | Line 146 | Line 149 | namespace OpenMD { | |
149 | dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax); | |
150 | ||
151 | ||
152 | < | if (dispmax > skinThickness_) { |
150 | < | cerr << "build because movement\n"; |
152 | > | if (dispmax > skinThickness_) |
153 | return (dispmax > skinThickness_); | |
154 | < | } else { |
153 | < | cerr << "not rebuilding\n"; |
154 | < | } |
154 | > | |
155 | return false; | |
156 | } | |
157 | } |
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