From e32b9c264843e65aa003935be6dd5c175786c355 Mon Sep 17 00:00:00 2001
From: Chris Maffeo <cmaffeo2@illinois.edu>
Date: Fri, 15 Mar 2019 13:49:36 -0500
Subject: [PATCH] Added _generate_bead_callbacks. Made lists into tuples for
ParticleType __hash_key function
---
mrdna/model/arbdmodel.py | 1 +
mrdna/segmentmodel.py | 7 +++++++
2 files changed, 8 insertions(+)
diff --git a/mrdna/model/arbdmodel.py b/mrdna/model/arbdmodel.py
index a0b7608..e2a1f90 100644
--- a/mrdna/model/arbdmodel.py
+++ b/mrdna/model/arbdmodel.py
@@ -327,6 +327,7 @@ class ParticleType():
def __hash_key(self):
l = [self.name,self.charge]
for keyval in sorted(self.__dict__.items()):
+ if isinstance(keyval[1], list): keyval = (keyval[0],tuple(keyval[1]))
l.extend(keyval)
return tuple(l)
diff --git a/mrdna/segmentmodel.py b/mrdna/segmentmodel.py
index 99c6cf9..5212f95 100644
--- a/mrdna/segmentmodel.py
+++ b/mrdna/segmentmodel.py
@@ -1541,10 +1541,13 @@ class SegmentModel(ArbdModel):
decompPeriod, pairlistDistance=None,
nonbondedResolution=0)
+
# self.max_basepairs_per_bead = max_basepairs_per_bead # dsDNA
# self.max_nucleotides_per_bead = max_nucleotides_per_bead # ssDNA
self.children = self.segments = segments
+ self._generate_bead_callbacks = []
+
self._bonded_potential = dict() # cache for bonded potentials
self._generate_strands()
self.grid_potentials = []
@@ -2543,6 +2546,10 @@ class SegmentModel(ArbdModel):
pot = self.get_dihedral_potential(k,t0)
self.add_dihedral( n1,n2,n3,n4, pot )
+ for callback in self._generate_bead_callbacks:
+ callback(self)
+
+
# ## remove duplicate potentials; ## TODO ensure that they aren't added twice in the first place?
# self.remove_duplicate_terms()
--
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