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Update pose.py
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sarisabban authored May 21, 2023
1 parent 160327a commit 6d73f5c
Showing 1 changed file with 3 additions and 7 deletions.
10 changes: 3 additions & 7 deletions pose/pose.py
Original file line number Diff line number Diff line change
Expand Up @@ -872,13 +872,7 @@ def ReBuild(self, sequence=None, D_AA=False):
'Bonds':{},
'Coordinates':np.array([[0, 0, 0]])}
self.data = copy.deepcopy(data)
if D_AA:
self.Build(sequence.lower())
########## for D_AA the P and S angles need to be re-calculated
PHIs = [(x + 0) % 360 for x in PHIs]
PSIs = [(x + 0) % 360 for x in PSIs]
else:
self.Build(sequence)
self.Build(sequence)
for i, (p, s, o, n, a, c, b1, b2, b3) in enumerate(zip(
PHIs, PSIs, OMGs, NCaC, CaCN, CNCa, bNCA, bCAC, bCN1)):
self.Rotate(i, p, 'PHI')
Expand Down Expand Up @@ -907,3 +901,5 @@ def ReBuild(self, sequence=None, D_AA=False):
self.data['FASTA'] = self.FASTA()
self.data['Size'] = self.Size()
self.data['Rg'] = self.Rg()
if D_AA:
self.data['Coordinates'] = self.data['Coordinates'] * [1, 1, -1]

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