| # | Line 26 | Line 26 | SimInfo::SimInfo(){ | |
|---|---|---|
| 26 | SimInfo::SimInfo(){ | |
| 27 | excludes = NULL; | |
| 28 | n_constraints = 0; | |
| 29 | + | nZconstraints = 0; |
| 30 | n_oriented = 0; | |
| 31 | n_dipoles = 0; | |
| 32 | ndf = 0; | |
| # | Line 36 | Line 37 | SimInfo::SimInfo(){ | |
| 37 | thermalTime = 0.0; | |
| 38 | currentTime = 0.0; | |
| 39 | rCut = 0.0; | |
| 40 | + | origRcut = -1.0; |
| 41 | ecr = 0.0; | |
| 42 | + | origEcr = -1.0; |
| 43 | est = 0.0; | |
| 44 | oldEcr = 0.0; | |
| 45 | oldRcut = 0.0; | |
| # | Line 596 | Line 599 | vector<GenericData*> SimInfo::getProperties(){ | |
| 599 | return result; | |
| 600 | } | |
| 601 | ||
| 602 | + | double SimInfo::matTrace3(double m[3][3]){ |
| 603 | + | double trace; |
| 604 | + | trace = m[0][0] + m[1][1] + m[2][2]; |
| 605 | ||
| 606 | + | return trace; |
| 607 | + | } |
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