# | Line 74 | Line 74 | namespace oopse { | |
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74 | // TODO: get Restraint info from slave nodes: | |
75 | std::vector<Restraint*>::const_iterator resti; | |
76 | for(resti=restraints.begin(); resti != restraints.end(); ++resti){ | |
77 | < | std::string myName = (*resti)->getRestraintName(); |
78 | < | int myType = (*resti)->getRestraintType(); |
79 | < | |
80 | < | output_ << myName << ":"; |
81 | < | |
82 | < | if (myType & Restraint::rtDisplacement) |
83 | < | output_ << "\tPosition(angstroms)\tEnergy(kcal/mol)"; |
84 | < | |
85 | < | if (myType & Restraint::rtTwist) |
86 | < | output_ << "\tTwistAngle(radians)\tEnergy(kcal/mol)"; |
87 | < | |
88 | < | if (myType & Restraint::rtSwingX) |
89 | < | output_ << "\tSwingXAngle(radians)\tEnergy(kcal/mol)"; |
90 | < | |
91 | < | if (myType & Restraint::rtSwingY) |
92 | < | output_ << "\tSwingYAngle(radians)\tEnergy(kcal/mol)"; |
93 | < | |
77 | > | |
78 | > | if ((*resti)->getPrintRestraint()) { |
79 | > | std::string myName = (*resti)->getRestraintName(); |
80 | > | int myType = (*resti)->getRestraintType(); |
81 | > | |
82 | > | output_ << myName << ":"; |
83 | > | |
84 | > | if (myType & Restraint::rtDisplacement) |
85 | > | output_ << "\tPosition(angstroms)\tEnergy(kcal/mol)"; |
86 | > | |
87 | > | if (myType & Restraint::rtTwist) |
88 | > | output_ << "\tTwistAngle(radians)\tEnergy(kcal/mol)"; |
89 | > | |
90 | > | if (myType & Restraint::rtSwingX) |
91 | > | output_ << "\tSwingXAngle(radians)\tEnergy(kcal/mol)"; |
92 | > | |
93 | > | if (myType & Restraint::rtSwingY) |
94 | > | output_ << "\tSwingYAngle(radians)\tEnergy(kcal/mol)"; |
95 | > | |
96 | > | } |
97 | } | |
98 | output_ << "\n"; | |
99 | #ifdef IS_MPI |
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