# | Line 26 | Line 26 | SimInfo::SimInfo(){ | |
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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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