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Lammps parser fix #379

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Lammps parser fix #379

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d709abe
change lammps parser to not error if dihedral type is TrigDihedral, i…
orionarcher Oct 15, 2021
fc939c6
code copied from PR #349 to add 0s if coefficients in input file are …
orionarcher Oct 15, 2021
bb0a7c0
add units to 0 value when filling missing entry
orionarcher Oct 15, 2021
de50f8f
small stylistic changes
orionarcher Oct 15, 2021
1ce4f90
input files for lammps
orionarcher Oct 21, 2021
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5 changes: 4 additions & 1 deletion intermol/forces/forcefunctions.py
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Original file line number Diff line number Diff line change
Expand Up @@ -136,7 +136,10 @@ def create_kwds_from_entries(unitvars, paramlist, entries, force_type, offset=0)
u = unitvars[typename]
params = paramlist[typename]
for i, p in enumerate(params):
kwds[p] = float(entries[offset+i]) * u[i]
if len(entries) <= (offset+i):
kwds[p] = 0.0 * u[i]
else:
kwds[p] = float(entries[offset+i]) * u[i]
return kwds


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3 changes: 3 additions & 0 deletions intermol/lammps/lammps_parser.py
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Expand Up @@ -175,6 +175,9 @@ def canonical_dihedral(self, params, dihedral, direction='into'):
elif dihedral == FourierDihedral:
convertfunc = convert_dihedral_from_fourier_to_trig
converted_dihedral = TrigDihedral
elif dihedral == TrigDihedral:
convertfunc = lambda x: x

@ctk3b ctk3b Oct 15, 2021

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Could you either remove the converted_dihedral = dihedral # Default line above or move the convertfunc to the top as the base case and delete this branch?

converted_dihedral = TrigDihedral
# Now actually convert the dihedral.
params = convertfunc(params)

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