diff --git a/mrdna/segmentmodel.py b/mrdna/segmentmodel.py index 2141601451d75f117287545521e1f0de6e27fb44..b88015456da963f12cbec697ea9bcd1324397477 100644 --- a/mrdna/segmentmodel.py +++ b/mrdna/segmentmodel.py @@ -1333,12 +1333,11 @@ class SegmentModel(ArbdModel): self.children = self.segments = segments self._bonded_potential = dict() # cache for bonded potentials - + self._generate_strands() self._generate_bead_model( max_basepairs_per_bead, max_nucleotides_per_bead, local_twist, escapable_twist) self.useNonbondedScheme( nbDnaScheme ) self.useTclForces = False - self._generate_strands() def get_connections(self,type_=None,exclude=()): """ Find all connections in model, without double-counting """ @@ -1467,6 +1466,7 @@ class SegmentModel(ArbdModel): return self._clear_beads() def _clear_beads(self): + ## TODO: deprecate for s in self.segments: s.clear_all() self.clear_all(keep_children=True) @@ -1641,7 +1641,20 @@ class SegmentModel(ArbdModel): max_nucleotides_per_bead = 4, local_twist=False, escapable_twist=True): + ## TODO: deprecate + self.generate_bead_model( max_basepairs_per_bead = max_basepairs_per_bead, + max_nucleotides_per_bead = max_nucleotides_per_bead, + local_twist=local_twist, + escapable_twist=escapable_twist) + def generate_bead_model(self, + max_basepairs_per_bead = 7, + max_nucleotides_per_bead = 4, + local_twist=False, + escapable_twist=True): + + self.children = self.segments # is this okay? + self.clear_beads() segments = self.segments for s in segments: @@ -2649,7 +2662,12 @@ proc calcforces {} { self.dimensions = [dx,dy,dz] def _generate_atomic_model(self, scale=1): - self.children = self.strands + ## TODO: deprecate + self.generate_atomic_model(scale=scale) + + def generate_atomic_model(self, scale=1): + self.clear_beads() + self.children = self.strands # TODO: is this going to be okay? probably first_atomic_index = 0 for s in self.strands: first_atomic_index = s.generate_atomic_model(scale,first_atomic_index)