# | Line 45 | Line 45 | namespace OpenMD { | |
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45 | #include "utils/simError.h" | |
46 | namespace OpenMD { | |
47 | ||
48 | < | Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), consTolerance_(1.0e-6), doRattle_(false) { |
48 | > | Rattle::Rattle(SimInfo* info) : info_(info), maxConsIteration_(10), |
49 | > | consTolerance_(1.0e-6), doRattle_(false), |
50 | > | currConstraintTime_(0.0) { |
51 | ||
52 | if (info_->getNGlobalConstraints() > 0) | |
53 | doRattle_ = true; | |
54 | ||
55 | + | if (!doRattle_) return; |
56 | + | |
57 | Globals* simParams = info_->getSimParams(); | |
58 | ||
59 | if (simParams->haveDt()) { | |
# | Line 68 | Line 72 | namespace OpenMD { | |
72 | constraintTime_ = simParams->getStatusTime(); | |
73 | } | |
74 | ||
75 | < | constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + ".constraintForces"; |
75 | > | constraintOutputFile_ = getPrefix(info_->getFinalConfigFileName()) + |
76 | > | ".constraintForces"; |
77 | ||
78 | + | |
79 | // create ConstraintWriter | |
80 | < | constraintWriter_ = new ConstraintWriter(info_, constraintOutputFile_.c_str()); |
80 | > | constraintWriter_ = new ConstraintWriter(info_, |
81 | > | constraintOutputFile_.c_str()); |
82 | ||
83 | if (!constraintWriter_){ | |
84 | sprintf(painCave.errMsg, "Failed to create ConstraintWriter\n"); | |
# | Line 102 | Line 109 | namespace OpenMD { | |
109 | constraints.push_back(consPair); | |
110 | } | |
111 | } | |
105 | – | |
112 | constraintWriter_->writeConstraintForces(constraints); | |
113 | currConstraintTime_ += constraintTime_; | |
114 | } |
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