self.resetFmin = False
converged = self.checkConvergence()
if converged:
self.structA.setCoords(self.coordsA) // That way the original object is back to normal
self.structB.setCoords(self.coordsB) // That way the original object is back to normal
LOGGER.warn("The part starting from structB converged.")
break
After Change
converged = self.checkConvergence()
if converged:
// That way the original object is back to normal
self.coordsA = self.coordsA_0
// That way the original object is back to normal
self.coordsB = self.coordsB_0
LOGGER.warn("The part starting from structure B converged.")
break
ensemble = Ensemble("combined trajectory")
ensemble.setAtoms(self.ensemble.getAtoms())
ensemble.setCoords(self.coordsA)
for coordset in self.ensembleA.getCoordsets():
ensemble.addCoordset(coordset)
for coordset in reversed(self.ensembleB.getCoordsets()):
ensemble.addCoordset(coordset)
