Amber19SB and cmaps

[Valdes-Tresanco-MS]

It needs to also remove the cmaps check here to handle Amber19SB topologies

ParmEd/parmed/amber/_amberparm.py

Lines 289 to 300 in 252c5ba

	if (struct.urey_bradleys or struct.impropers or struct.cmaps or
	struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.stretch_bends or
	struct.torsion_torsions or struct.multipole_frames):
	if (struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.torsion_torsions or
	struct.multipole_frames or struct.stretch_bends):
	raise TypeError('AmberParm does not support all of the '
	'parameters defined in the input Structure')
	# Maybe it just has CHARMM parameters?
	raise TypeError('AmberParm does not support all of the parameters '
	'defined in the input Structure. Try ChamberParm')

Test code

# Read a GROMACS topology file with Amber19SB ff
com_top = parmed.load_file('topol.top') 
com_amb_prm = parmed.amber.AmberParm.from_structure(com_top)
com_amb_prm

Happy to open a PR

Mario S.

[swails]

Is this just in the v3.4 branch, or also master?

[Valdes-Tresanco-MS]

In both, although the one I have tested is the v3.4 branch

v3.4

ParmEd/parmed/amber/_amberparm.py

Lines 307 to 318 in 84acb69

	if (struct.urey_bradleys or struct.impropers or struct.cmaps or
	struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.stretch_bends or
	struct.torsion_torsions or struct.multipole_frames):
	if (struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.torsion_torsions or
	struct.multipole_frames or struct.stretch_bends):
	raise TypeError('AmberParm does not support all of the '
	'parameters defined in the input Structure')
	# Maybe it just has CHARMM parameters?
	raise TypeError('AmberParm does not support all of the parameters '
	'defined in the input Structure. Try ChamberParm')

master

ParmEd/parmed/amber/_amberparm.py

Lines 289 to 300 in 5e48857

	if (struct.urey_bradleys or struct.impropers or struct.cmaps or
	struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.stretch_bends or
	struct.torsion_torsions or struct.multipole_frames):
	if (struct.trigonal_angles or struct.pi_torsions or
	struct.out_of_plane_bends or struct.torsion_torsions or
	struct.multipole_frames or struct.stretch_bends):
	raise TypeError('AmberParm does not support all of the '
	'parameters defined in the input Structure')
	# Maybe it just has CHARMM parameters?
	raise TypeError('AmberParm does not support all of the parameters '
	'defined in the input Structure. Try ChamberParm')

[swails]

Thanks for the report. Fixed by #1233

[swails]

Fixed by #1234 for the v3.4 branch.