diff --git a/CanonicalNucleotideAtoms.py b/CanonicalNucleotideAtoms.py index 9f9c5415463ad6416dab095adf79d2d05326bea4..e8403c05c78dcd2523bbee1d90e17d8d3467e47f 100644 --- a/CanonicalNucleotideAtoms.py +++ b/CanonicalNucleotideAtoms.py @@ -72,14 +72,14 @@ class CanonicalNucleotideFactory(Group): b = self.bonds a = self.angles d = self.dihedrals - i = self.impropers + imp = self.impropers for i,j in zip(b[::2],b[1::2]): nt.add_bond( atoms[i], atoms[j], None ) for i,j,k in zip(a[::3],a[1::3],a[2::3]): nt.add_angle( atoms[i], atoms[j], atoms[k], None ) for i,j,k,l in zip(d[::4],d[1::4],d[2::4],d[3::4]): nt.add_dihedral( atoms[i], atoms[j], atoms[k], atoms[l], None ) - for i,j,k,l in zip(d[::4],d[1::4],d[2::4],d[3::4]): + for i,j,k,l in zip(imp[::4],imp[1::4],imp[2::4],imp[3::4]): nt.add_improper( atoms[i], atoms[j], atoms[k], atoms[l], None ) return nt diff --git a/arbdmodel.py b/arbdmodel.py index d92f235c7e18359de8c347e95e1329a02a1e2d31..61e3d86e10e88ad8d549883c2f903137fa0cea0d 100644 --- a/arbdmodel.py +++ b/arbdmodel.py @@ -506,6 +506,8 @@ class PdbModel(Transformable, Parent): if counter == 4: fh.write("\n") counter = 0 + else: + fh.write(" ") fh.write("\n") ## Write out angles @@ -518,6 +520,8 @@ class PdbModel(Transformable, Parent): if counter == 3: fh.write("\n") counter = 0 + else: + fh.write(" ") fh.write("\n") ## Write out dihedrals @@ -530,6 +534,8 @@ class PdbModel(Transformable, Parent): if counter == 2: fh.write("\n") counter = 0 + else: + fh.write(" ") fh.write("\n") ## Write out impropers @@ -542,6 +548,8 @@ class PdbModel(Transformable, Parent): if counter == 2: fh.write("\n") counter = 0 + else: + fh.write(" ") fh.write("\n")