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Commit 30dd54c9 authored by Valerio Mariani's avatar Valerio Mariani
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Changed value of bond_feasibility check for SLOPPY and CHARMM profiles

Set bond_feasibility_check to True for SLOPPY and CHARMM profiles, kept
it to False for the STRICT profile
parent 6a6a0bd9
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......@@ -55,7 +55,7 @@ SLOPPY:
IOProfile(dialect='PDB', strict_hydrogens=False, quack_mode=True,
fault_tolerant=True, join_spread_atom_records=False,
no_hetatms=False, bond_feasibility_check=False)
no_hetatms=False, bond_feasibility_check=True)
CHARMM:
......@@ -66,7 +66,7 @@ CHARMM:
IOProfile(dialect='CHARMM', strict_hydrogens=False, quack_mode=True,
fault_tolerant=True, join_spread_atom_records=True,
no_hetatms=False, bond_feasibility_check=False)
no_hetatms=False, bond_feasibility_check=True)
The IOProfile Class
......
......@@ -47,9 +47,11 @@ if not profiles:
profiles['STRICT']=IOProfile(dialect='PDB', fault_tolerant=False,
strict_hydrogens=False, quack_mode=False)
profiles['SLOPPY']=IOProfile(dialect='PDB', fault_tolerant=True,
strict_hydrogens=False, quack_mode=True)
strict_hydrogens=False, quack_mode=True,
bond_feasibility_check=True)
profiles['CHARMM']=IOProfile(dialect='CHARMM', fault_tolerant=True,
strict_hydrogens=False, quack_mode=False)
strict_hydrogens=False, quack_mode=False,
bond_feasibility_check=True)
profiles['DEFAULT']='STRICT'
def _override(val1, val2):
......
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