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- the Trajectory object now holds a vector of Snapshots rather than

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a vector of shared_ptr to Snapshots
- The PySnapshot class was removed
- the Trajectory::readAmber and Trajectory::readGromos member functions
  were converted into non-member functions
- tests were modified accordingly
This commit is contained in:
Paolo Tosco
2016-05-04 18:42:23 +01:00
parent 43bfa1b12a
commit a2eca41365
9 changed files with 127 additions and 148 deletions
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6
Code/Numerics/Optimizer/BFGSOpt.h
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@@ -246,7 +246,7 @@ int minimize(unsigned int dim, double *pos, double gradTol,
// "<<TOLX<<std::endl;
if (test < TOLX) {
if (traj && trajEverySteps) {
RDGeom::Snapshot *s = new RDGeom::Snapshot(boost::shared_array<double>(newPos), fp);
RDGeom::Snapshot s(boost::shared_array<double>(newPos), fp);
traj->addSnapshot(s);
newPos = NULL;
}
@@ -270,7 +270,7 @@ int minimize(unsigned int dim, double *pos, double gradTol,
// "<<gradTol<<std::endl;
if (test < gradTol) {
if (traj && trajEverySteps) {
RDGeom::Snapshot *s = new RDGeom::Snapshot(boost::shared_array<double>(newPos), fp);
RDGeom::Snapshot s(boost::shared_array<double>(newPos), fp);
traj->addSnapshot(s);
newPos = NULL;
}
@@ -349,7 +349,7 @@ int minimize(unsigned int dim, double *pos, double gradTol,
#endif
}
if (traj && trajEverySteps && !(iter % trajEverySteps)) {
RDGeom::Snapshot *s = new RDGeom::Snapshot(boost::shared_array<double>(newPos), fp);
RDGeom::Snapshot s(boost::shared_array<double>(newPos), fp);
traj->addSnapshot(s);
newPos = new double[dim];
}