# | Line 34 | Line 34 | SimInfo::SimInfo(){ | |
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34 | setTemp = 0; | |
35 | thermalTime = 0.0; | |
36 | rCut = 0.0; | |
37 | + | ecr = 0.0; |
38 | ||
39 | usePBC = 0; | |
40 | useLJ = 0; | |
# | Line 122 | Line 123 | void SimInfo::setBoxM( double theBox[3][3] ){ | |
123 | refreshSim(); | |
124 | } | |
125 | ||
126 | < | if (rCut > maxCutoff) { |
126 | > | if( ecr > maxCutoff ){ |
127 | > | |
128 | sprintf( painCave.errMsg, | |
129 | < | "New Box size is forcing cutoff radius down to %lf\n", |
129 | > | "New Box size is forcing electrostatic cutoff radius " |
130 | > | "down to %lf\n", |
131 | maxCutoff ); | |
132 | painCave.isFatal = 0; | |
133 | simError(); | |
134 | ||
135 | < | status = 0; |
136 | < | LJ_new_rcut(&rCut, &status); |
137 | < | if (status != 0) { |
138 | < | sprintf( painCave.errMsg, |
136 | < | "Error in recomputing LJ shifts based on new rcut\n"); |
137 | < | painCave.isFatal = 1; |
138 | < | simError(); |
139 | < | } |
135 | > | ecr = maxCutoff; |
136 | > | est = 0.05 * ecr; |
137 | > | |
138 | > | refreshSim(); |
139 | } | |
140 | + | |
141 | } | |
142 | ||
143 |
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