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root/OpenMD/branches/devel_omp/src/parallel/ForceDecomposition.cpp
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Comparing:
branches/development/src/parallel/ForceDecomposition.cpp (file contents), Revision 1583 by gezelter, Thu Jun 16 22:00:08 2011 UTC vs.
branches/devel_omp/src/parallel/ForceDecomposition.cpp (file contents), Revision 1595 by chuckv, Tue Jul 19 18:50:04 2011 UTC

# Line 85 | Line 85 | namespace OpenMD {
85      cellOffsets_.push_back( Vector3i(-1,-1,1) );
86      cellOffsets_.push_back( Vector3i(0, -1,1) );
87      cellOffsets_.push_back( Vector3i(1, -1,1) );
88 +
89 +    // cellAllOffsets are the full space for the cell lists used in
90 +        // constructing the neighbor lists
91 +        cellAllOffsets_.clear();
92 +        cellAllOffsets_.push_back( Vector3i(0, 0, 0) );
93 +
94 +        cellAllOffsets_.push_back( Vector3i(-1, -1, -1) );
95 +        cellAllOffsets_.push_back( Vector3i(0, -1, -1) );
96 +        cellAllOffsets_.push_back( Vector3i(1, -1, -1) );
97 +        cellAllOffsets_.push_back( Vector3i(-1, 0, -1) );
98 +        cellAllOffsets_.push_back( Vector3i(0, 0, -1) );
99 +        cellAllOffsets_.push_back( Vector3i(1, 0, -1) );
100 +        cellAllOffsets_.push_back( Vector3i(-1, 1, -1) );
101 +        cellAllOffsets_.push_back( Vector3i(0, 1, -1) );
102 +        cellAllOffsets_.push_back( Vector3i(1, 1, -1) );
103 +
104 +        cellAllOffsets_.push_back( Vector3i(-1, -1, 0) );
105 +        cellAllOffsets_.push_back( Vector3i(0, -1, 0) );
106 +        cellAllOffsets_.push_back( Vector3i(1, -1, 0) );
107 +        cellAllOffsets_.push_back( Vector3i(-1, 0, 0) );
108 +        // cellAllOffsets_.push_back( Vector3i(0, 0, 0) );
109 +        cellAllOffsets_.push_back( Vector3i(1, 0, 0) );
110 +        cellAllOffsets_.push_back( Vector3i(-1, 1, 0) );
111 +        cellAllOffsets_.push_back( Vector3i(0, 1, 0) );
112 +        cellAllOffsets_.push_back( Vector3i(1, 1, 0) );
113 +
114 +        cellAllOffsets_.push_back( Vector3i(-1, -1, 1) );
115 +        cellAllOffsets_.push_back( Vector3i(0, -1, 1) );
116 +        cellAllOffsets_.push_back( Vector3i(1, -1, 1) );
117 +        cellAllOffsets_.push_back( Vector3i(-1, 0, 1) );
118 +        cellAllOffsets_.push_back( Vector3i(0, 0, 1) );
119 +        cellAllOffsets_.push_back( Vector3i(1, 0, 1) );
120 +        cellAllOffsets_.push_back( Vector3i(-1, 1, 1) );
121 +        cellAllOffsets_.push_back( Vector3i(0, 1, 1) );
122 +        cellAllOffsets_.push_back( Vector3i(1, 1, 1) );
123    }
124  
125    void ForceDecomposition::fillSelfData(SelfData &sdat, int atom1) {
126  
127 <    sdat.atype = ff_->getAtomType(idents[atom1]);
127 >    sdat.atype = atypesLocal[atom1];
128          
129      // Still Missing skippedCharge
130      if (storageLayout_ & DataStorage::dslElectroFrame) {
# Line 112 | Line 147 | namespace OpenMD {
147        sdat.dfrhodrho = &(snap_->atomData.functionalDerivative[atom1]);
148      }
149  
150 +    if (storageLayout_ & DataStorage::dslSkippedCharge) {
151 +      sdat.skippedCharge = &(snap_->atomData.skippedCharge[atom1]);
152 +    }
153 +
154      if (storageLayout_ & DataStorage::dslParticlePot) {
155        sdat.particlePot = &(snap_->atomData.particlePot[atom1]);
156      }
# Line 124 | Line 163 | namespace OpenMD {
163      // if we have changed the group identities or haven't set up the
164      // saved positions we automatically will need a neighbor list update:
165  
166 <    if ( saved_CG_positions_.size() != nGroups ) {
128 <      cerr << "build because size\n";
129 <      return true;
130 <    }
166 >    if ( saved_CG_positions_.size() != nGroups ) return true;
167  
168      RealType dispmax = 0.0;
169      Vector3d disp;    
# Line 146 | Line 182 | namespace OpenMD {
182      dispmax = 2.0 * sqrt (3.0 * dispmax * dispmax);
183  
184  
185 <    if (dispmax > skinThickness_) {
150 <      cerr << "build because movement\n";
185 >    if (dispmax > skinThickness_)
186        return (dispmax > skinThickness_);  
187 <    } else {
153 <      cerr << "not rebuilding\n";
154 <    }
187 >
188      return false;
189    }
190   }

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