| 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 |
