diff --git a/devtools/createSoftForcefield.py b/devtools/createSoftForcefield.py index 5261173..97e9832 100644 --- a/devtools/createSoftForcefield.py +++ b/devtools/createSoftForcefield.py @@ -62,8 +62,9 @@ # Print the residue templates. print(' ') +skipTemplates = ('ASH', 'CYM', 'GLH', 'HID', 'HIE', 'LYN') for template in forcefield._templates.values(): - if template.name in ('ASH', 'CYM', 'GLH', 'HID', 'HIE', 'LYN'): + if template.name in skipTemplates or template.name[1:] in skipTemplates: continue print(' ' % template.name) atomIndex = {} @@ -123,16 +124,11 @@ print(' periodicity%d="%d" phase%d="%g" k%d="%g"' % (i+1, torsion.periodicity[i], i+1, torsion.phase[i], i+1, torsion.k[i]), end=' ') print('/>') for torsion in torsions.improper: - type1 = next(iter(torsion.types1)) - type2 = next(iter(torsion.types2)) - type3 = next(iter(torsion.types3)) - type4 = next(iter(torsion.types4)) - if type1 not in omitTypes and type2 not in omitTypes and type3 not in omitTypes and type4 not in omitTypes: - class1 = forcefield._atomTypes[type1].atomClass - class2 = forcefield._atomTypes[type2].atomClass - class3 = forcefield._atomTypes[type3].atomClass - class4 = forcefield._atomTypes[type4].atomClass - print(' ') diff --git a/pdbfixer/soft.xml b/pdbfixer/soft.xml index 984c1ba..3944950 100644 --- a/pdbfixer/soft.xml +++ b/pdbfixer/soft.xml @@ -1523,56 +1523,6 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - @@ -2877,52 +2827,6 @@ - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - @@ -4343,8 +4247,8 @@ - - + + @@ -4361,10 +4265,10 @@ - - - - + + + +