From 991889b210c48d40d49b038819ecc0451f0bd35f Mon Sep 17 00:00:00 2001 From: stevenhua0320 Date: Sat, 7 Mar 2026 12:04:22 -0500 Subject: [PATCH] chore: change utility script to snake_case method. --- devutils/sgtbx_extra_groups.py | 64 +++++++++++++++++----------------- news/change-utility-script.rst | 23 ++++++++++++ 2 files changed, 55 insertions(+), 32 deletions(-) create mode 100644 news/change-utility-script.rst diff --git a/devutils/sgtbx_extra_groups.py b/devutils/sgtbx_extra_groups.py index e5a9618..48dfdb9 100644 --- a/devutils/sgtbx_extra_groups.py +++ b/devutils/sgtbx_extra_groups.py @@ -20,7 +20,7 @@ from diffpy.structure.spacegroups import SpaceGroup, SymOp, is_space_group_identifier, mmLibSpaceGroupList -def tupleToSGArray(tpl): +def tuple_to_sg_array(tpl): if not _rtarrays: import diffpy.structure.SpaceGroups as sgmod @@ -40,19 +40,19 @@ def tupleToSGArray(tpl): _rtarrays = {} -def mmSpaceGroupFromSymbol(symbol): +def mm_space_group_from_symbol(symbol): """Construct SpaceGroup instance from a string symbol using sgtbx data.""" sginfo = sgtbx.space_group_info(symbol) symop_list = [] - symop_list = getSymOpList(sginfo.group()) + symop_list = get_symop_list(sginfo.group()) sgtype = sginfo.type() uhm = sgtype.lookup_symbol() sgsmbls = sgtbx.space_group_symbols(uhm) kw = {} kw["number"] = sgtype.number() kw["num_sym_equiv"] = len(symop_list) - kw["num_primitive_sym_equiv"] = countUniqueRotations(symop_list) + kw["num_primitive_sym_equiv"] = count_unique_rotations(symop_list) kw["short_name"] = sgsmbls.hermann_mauguin().replace(" ", "") pgt = sgsmbls.point_group_type() pgn = "PG" + re.sub(r"-(\d)", "\\1bar", pgt) @@ -64,27 +64,27 @@ def mmSpaceGroupFromSymbol(symbol): return mmsg -def adjustMMSpaceGroupNumber(mmsg): +def adjust_mm_space_group_number(mmsg): sg0 = [x for x in mmLibSpaceGroupList if x.number == mmsg.number] - if sg0 and cmpSpaceGroups(sg0[0], mmsg): + if sg0 and cmp_space_groups(sg0[0], mmsg): return while mmsg.number in sgnumbers: mmsg.number += 1000 sgnumbers.append(mmsg.number) -def getSymOpList(grp): +def get_symop_list(grp): symop_list = [] for op in grp: r_sgtbx = op.r().as_double() t_sgtbx = op.t().as_double() - R = tupleToSGArray(r_sgtbx) - t = tupleToSGArray(t_sgtbx) + R = tuple_to_sg_array(r_sgtbx) + t = tuple_to_sg_array(t_sgtbx) symop_list.append(SymOp(R, t)) return symop_list -def countUniqueRotations(symop_list): +def count_unique_rotations(symop_list): unique_rotations = set() for op in symop_list: tpl = tuple(op.R.flatten()) @@ -92,49 +92,49 @@ def countUniqueRotations(symop_list): return len(unique_rotations) -def cmpSpaceGroups(sg0, sg1): +def cmp_space_groups(sg0, sg1): if sg0 is sg1: return True - s0 = hashMMSpaceGroup(sg0) - s1 = hashMMSpaceGroup(sg1) + s0 = hash_mm_space_group(sg0) + s1 = hash_mm_space_group(sg1) return s0 == s1 -def findEquivalentMMSpaceGroup(grp): +def find_equivalent_mm_space_group(grp): if not _equivmmsg: for sgn in mmLibSpaceGroupList: - ssgn = hashMMSpaceGroup(sgn) + ssgn = hash_mm_space_group(sgn) _equivmmsg.setdefault(ssgn, sgn) - ssg = hashSgtbxGroup(grp) + ssg = hash_sgtbx_group(grp) return _equivmmsg.get(ssg) _equivmmsg = {} -def findEquivalentSgtbxSpaceGroup(sgmm): +def find_equivalent_sgtbx_space_group(sgmm): if not _equivsgtbx: for smbls in sgtbx.space_group_symbol_iterator(): uhm = smbls.universal_hermann_mauguin() grp = sgtbx.space_group_info(uhm).group() - hgrp = hashSgtbxGroup(grp) + hgrp = hash_sgtbx_group(grp) _equivsgtbx.setdefault(hgrp, grp) - hgmm = hashMMSpaceGroup(sgmm) + hgmm = hash_mm_space_group(sgmm) return _equivsgtbx.get(hgmm) _equivsgtbx = {} -def hashMMSpaceGroup(sg): +def hash_mm_space_group(sg): lines = [str(sg.number % 1000)] + sorted(map(str, sg.iter_symops())) s = "\n".join(lines) return s -def hashSgtbxGroup(grp): +def hash_sgtbx_group(grp): n = grp.type().number() - lines = [str(n)] + sorted(map(str, getSymOpList(grp))) + lines = [str(n)] + sorted(map(str, get_symop_list(grp))) s = "\n".join(lines) return s @@ -157,19 +157,19 @@ def hashSgtbxGroup(grp): """ -def SGCode(mmsg): +def sg_code(mmsg): src0 = _SGsrc % mmsg.__dict__ - src1 = src0.replace("@SYMOPS@", SymOpsCode(mmsg)) + src1 = src0.replace("@SYMOPS@", symops_code(mmsg)) return src1 -def SymOpsCode(mmsg): - lst = ["%8s%s," % ("", SymOpCode(op)) for op in mmsg.iter_symops()] +def symops_code(mmsg): + lst = ["%8s%s," % ("", symop_code(op)) for op in mmsg.iter_symops()] src = "\n".join(lst).strip() return src -def SymOpCode(op): +def symop_code(op): if not _rtnames: import diffpy.structure.SpaceGroups as sgmod @@ -193,18 +193,18 @@ def main(): for smbls in sgtbx.space_group_symbol_iterator(): uhm = smbls.universal_hermann_mauguin() grp = sgtbx.space_group_info(uhm).group() - if findEquivalentMMSpaceGroup(grp): + if find_equivalent_mm_space_group(grp): continue shn = smbls.hermann_mauguin().replace(" ", "") if is_space_group_identifier(shn): continue - sg = mmSpaceGroupFromSymbol(uhm) - hsg = hashMMSpaceGroup(sg) + sg = mm_space_group_from_symbol(uhm) + hsg = hash_mm_space_group(sg) if hsg in duplicates: continue - adjustMMSpaceGroupNumber(sg) + adjust_mm_space_group_number(sg) duplicates.add(hsg) - print(SGCode(sg)) + print(sg_code(sg)) return diff --git a/news/change-utility-script.rst b/news/change-utility-script.rst new file mode 100644 index 0000000..04546e4 --- /dev/null +++ b/news/change-utility-script.rst @@ -0,0 +1,23 @@ +**Added:** + +* No news added: Change any utility scripts that outside of package distribution method to snake_cae method + +**Changed:** + +* + +**Deprecated:** + +* + +**Removed:** + +* + +**Fixed:** + +* + +**Security:** + +*