diff --git a/.gitignore b/.gitignore index a122710..bcd8ba5 100644 --- a/.gitignore +++ b/.gitignore @@ -43,3 +43,6 @@ nosetests.xml setup.cfg /DistancePrinter/version.cfg /DistancePrinter/gitarchive.cfg + +# test output +actual.res \ No newline at end of file diff --git a/DistancePrinter/distanceprinter.py b/DistancePrinter/distanceprinter.py index 3a16d94..7a653ca 100644 --- a/DistancePrinter/distanceprinter.py +++ b/DistancePrinter/distanceprinter.py @@ -12,13 +12,11 @@ # ############################################################################## -import os import sys -import itertools import numpy as np from diffpy.pdffit2 import PdfFit -from diffpy.Structure import PDFFitStructure +from diffpy.structure import PDFFitStructure def calDistance(strufile, atomi, atomj, lb, ub, complete): @@ -38,14 +36,14 @@ def calDistance(strufile, atomi, atomj, lb, ub, complete): distlist = np.zeros(len(dij), dtype=dtypec) if not complete: - for i, dist, dd, ij in itertools.izip(range(len(dij)), dij, ddij, ij0): + for i, dist, dd, ij in zip(range(len(dij)), dij, ddij, ij0): if ij[0] > ij[1]: distlist[i] = (dist, dd, ele[ij[1]], ele[ij[0]]) else: distlist[i] = (dist, dd, ele[ij[0]], ele[ij[1]]) distlist = np.unique(distlist) else: - for i, dist, dd, ij in itertools.izip(range(len(dij)), dij, ddij, ij0): + for i, dist, dd, ij in zip(range(len(dij)), dij, ddij, ij0): distlist[i] = (dist, dd, '%s.%i' % (ele[ij[0]], ij[0]), '%s.%i' % (ele[ij[1]], ij[1])) distlist.sort(order='distance') @@ -78,18 +76,30 @@ def formatResults(stru, distlist, complete, all0ddij, **kw): if complete: for dist in distlist: - lines.append('%s-%s:\t%2.6f' % (dist[2], dist[3], dist[0])) + try: + lines.append('%s-%s:\t%2.6f' % (dist[2].decode('utf-8'), dist[3].decode('utf-8'), dist[0])) + except AttributeError: + lines.append('%s-%s:\t%2.6f' % (dist[2], dist[3], dist[0])) else: for dist in distlist: - lines.append('%s-%s:\t%2.6f (%1.1e)' % (dist[2], dist[3], dist[0], dist[1])) + try: + lines.append('%s-%s:\t%2.6f (%1.1e)' % (dist[2].decode('utf-8'), dist[3].decode('utf-8'), dist[0], dist[1])) + except AttributeError: + lines.append('%s-%s:\t%2.6f (%1.1e)' % (dist[2], dist[3], dist[0], dist[1])) rv = '\n'.join(lines) return rv def writeToFile(filename, rv): - f = file(filename, 'w') - f.write(rv) - f.close() - return + f = open(filename, 'w', encoding="utf-8") + try: + rv = rv.decode('utf-8') + f.write(rv) + f.close() + except AttributeError: + # No need to decode in python 3 + f.write(rv) + f.close() + pass def main(): sysargv = sys.argv[1:] diff --git a/setup.py b/setup.py index a564855..a8556cc 100755 --- a/setup.py +++ b/setup.py @@ -6,11 +6,7 @@ """ import os -import glob -from setuptools import setup, find_packages - - -import os +import glob from setuptools import setup, find_packages # Use this version when git data are not available, like in git zip archive. @@ -32,13 +28,13 @@ def gitinfo(): glog = proc.stdout.read() rv = dict(version=FALLBACK_VERSION) if desc != '': - rv['version'] = '-'.join(desc.strip().split('-')[:2]).lstrip('v') + rv['version'] = b'-'.join(desc.strip().split(b'-')[:2]).lstrip(b'v') rv['commit'], rv['timestamp'], rv['date'] = glog.strip().split(None, 2) return rv def getversioncfg(): - from ConfigParser import RawConfigParser + from configparser import RawConfigParser vd0 = dict(version=FALLBACK_VERSION, commit='', date='', timestamp=0) # first fetch data from gitarchivecfgfile, ignore if it is unexpanded g = vd0.copy() @@ -102,8 +98,7 @@ def getversioncfg(): 'Operating System :: MacOS', 'Operating System :: Microsoft :: Windows', 'Operating System :: POSIX', - 'Programming Language :: Python :: 2.6', - 'Programming Language :: Python :: 2.7', + 'Programming Language :: Python :: 3.13', 'Topic :: Scientific/Engineering :: Physics', ], ) diff --git a/tests/data/Ni-9008476.cif b/tests/data/Ni-9008476.cif new file mode 100644 index 0000000..12aeff6 --- /dev/null +++ b/tests/data/Ni-9008476.cif @@ -0,0 +1,250 @@ +#------------------------------------------------------------------------------ +#$Date: 2017-10-15 03:23:08 +0300 (Sun, 15 Oct 2017) $ +#$Revision: 202022 $ +#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/84/9008476.cif $ +#------------------------------------------------------------------------------ +# +# This file is available in the Crystallography Open Database (COD), +# http://www.crystallography.net/. The original data for this entry +# were provided the American Mineralogist Crystal Structure Database, +# http://rruff.geo.arizona.edu/AMS/amcsd.php +# +# The file may be used within the scientific community so long as +# proper attribution is given to the journal article from which the +# data were obtained. +# +data_9008476 +loop_ +_publ_author_name +'Wyckoff, R. W. G.' +_publ_section_title +; + Second edition. Interscience Publishers, New York, New York + Cubic closest packed, ccp, structure +; +_journal_name_full 'Crystal Structures' +_journal_page_first 7 +_journal_page_last 83 +_journal_volume 1 +_journal_year 1963 +_chemical_formula_sum Ni +_chemical_name_mineral Nickel +_space_group_IT_number 225 +_symmetry_space_group_name_Hall '-F 4 2 3' +_symmetry_space_group_name_H-M 'F m -3 m' +_cell_angle_alpha 90 +_cell_angle_beta 90 +_cell_angle_gamma 90 +_cell_length_a 3.52387 +_cell_length_b 3.52387 +_cell_length_c 3.52387 +_cell_volume 43.758 +_exptl_crystal_density_diffrn 8.909 +_cod_original_sg_symbol_H-M 'F m 3 m' +_cod_database_code 9008476 +loop_ +_symmetry_equiv_pos_as_xyz +x,y,z +x,1/2+y,1/2+z +1/2+x,y,1/2+z +1/2+x,1/2+y,z +z,-x,y +z,1/2-x,1/2+y +1/2+z,-x,1/2+y +1/2+z,1/2-x,y +-y,z,-x +-y,1/2+z,1/2-x +1/2-y,z,1/2-x +1/2-y,1/2+z,-x +x,-y,z +x,1/2-y,1/2+z +1/2+x,-y,1/2+z +1/2+x,1/2-y,z +-z,x,-y +-z,1/2+x,1/2-y +1/2-z,x,1/2-y +1/2-z,1/2+x,-y +y,-z,x +y,1/2-z,1/2+x +1/2+y,-z,1/2+x 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+1/2+y,1/2+z,-x +-x,-y,z +-x,1/2-y,1/2+z +1/2-x,-y,1/2+z +1/2-x,1/2-y,z +-z,x,y +-z,1/2+x,1/2+y +1/2-z,x,1/2+y +1/2-z,1/2+x,y +y,-z,-x +y,1/2-z,1/2-x +1/2+y,-z,1/2-x +1/2+y,1/2-z,-x +-x,y,z +-x,1/2+y,1/2+z +1/2-x,y,1/2+z +1/2-x,1/2+y,z +z,-x,-y +z,1/2-x,1/2-y +1/2+z,-x,1/2-y +1/2+z,1/2-x,-y +-y,z,x +-y,1/2+z,1/2+x +1/2-y,z,1/2+x +1/2-y,1/2+z,x +x,-y,-z +x,1/2-y,1/2-z +1/2+x,-y,1/2-z +1/2+x,1/2-y,-z +-x,z,-y +-x,1/2+z,1/2-y +1/2-x,z,1/2-y +1/2-x,1/2+z,-y +z,-y,x +z,1/2-y,1/2+x +1/2+z,-y,1/2+x +1/2+z,1/2-y,x +-y,x,-z +-y,1/2+x,1/2-z +1/2-y,x,1/2-z +1/2-y,1/2+x,-z +x,-z,y +x,1/2-z,1/2+y +1/2+x,-z,1/2+y +1/2+x,1/2-z,y +-z,y,-x +-z,1/2+y,1/2-x +1/2-z,y,1/2-x +1/2-z,1/2+y,-x +y,-x,z +y,1/2-x,1/2+z +1/2+y,-x,1/2+z +1/2+y,1/2-x,z +-x,-z,y +-x,1/2-z,1/2+y +1/2-x,-z,1/2+y +1/2-x,1/2-z,y +z,y,-x +z,1/2+y,1/2-x +1/2+z,y,1/2-x +1/2+z,1/2+y,-x +-y,-x,z +-y,1/2-x,1/2+z +1/2-y,-x,1/2+z +1/2-y,1/2-x,z +x,z,-y +x,1/2+z,1/2-y +1/2+x,z,1/2-y +1/2+x,1/2+z,-y +-z,-y,x +-z,1/2-y,1/2+x +1/2-z,-y,1/2+x +1/2-z,1/2-y,x +y,x,-z +y,1/2+x,1/2-z +1/2+y,x,1/2-z +1/2+y,1/2+x,-z +-z,-x,-y +-z,1/2-x,1/2-y +1/2-z,-x,1/2-y +1/2-z,1/2-x,-y +y,z,x +y,1/2+z,1/2+x +1/2+y,z,1/2+x +1/2+y,1/2+z,x +-x,-y,-z +-x,1/2-y,1/2-z +1/2-x,-y,1/2-z +1/2-x,1/2-y,-z +z,x,y +z,1/2+x,1/2+y +1/2+z,x,1/2+y +1/2+z,1/2+x,y +-y,-z,-x +-y,1/2-z,1/2-x +1/2-y,-z,1/2-x +1/2-y,1/2-z,-x +loop_ +_atom_site_label +_atom_site_fract_x +_atom_site_fract_y +_atom_site_fract_z +Ni 0.00000 0.00000 0.00000 +loop_ +_cod_related_entry_id +_cod_related_entry_database +_cod_related_entry_code +1 ChemSpider 910 +2 MPOD 1000037 diff --git a/tests/outputs/expected.res b/tests/outputs/expected.res new file mode 100644 index 0000000..a9dcd12 --- /dev/null +++ b/tests/outputs/expected.res @@ -0,0 +1,1530 @@ +# Structure file: /home/zthatcher/GitLab/dev/dpx.distanceprinter/tests/test_files/Ni-9008476.cif +# +# lattice=Lattice(a=3.52387, b=3.52387, c=3.52387, alpha=90, beta=90, gamma=90) +# 0 Ni 0.000000 0.000000 0.000000 1.0000 +# 1 Ni 0.000000 0.500000 0.500000 1.0000 +# 2 Ni 0.500000 0.000000 0.500000 1.0000 +# 3 Ni 0.500000 0.500000 0.000000 1.0000 +# +# Inter-atomic distance of (all, all) in (1.00, 10.00) A + +Ni.0-Ni.1: 2.491752 +Ni.0-Ni.1: 2.491752 +Ni.0-Ni.1: 2.491752 +Ni.0-Ni.1: 2.491752 +Ni.0-Ni.2: 2.491752 +Ni.0-Ni.2: 2.491752 +Ni.0-Ni.2: 2.491752 +Ni.0-Ni.2: 2.491752 +Ni.0-Ni.3: 2.491752 +Ni.0-Ni.3: 2.491752 +Ni.0-Ni.3: 2.491752 +Ni.0-Ni.3: 2.491752 +Ni.1-Ni.0: 2.491752 +Ni.1-Ni.0: 2.491752 +Ni.1-Ni.0: 2.491752 +Ni.1-Ni.0: 2.491752 +Ni.1-Ni.2: 2.491752 +Ni.1-Ni.2: 2.491752 +Ni.1-Ni.2: 2.491752 +Ni.1-Ni.2: 2.491752 +Ni.1-Ni.3: 2.491752 +Ni.1-Ni.3: 2.491752 +Ni.1-Ni.3: 2.491752 +Ni.1-Ni.3: 2.491752 +Ni.2-Ni.0: 2.491752 +Ni.2-Ni.0: 2.491752 +Ni.2-Ni.0: 2.491752 +Ni.2-Ni.0: 2.491752 +Ni.2-Ni.1: 2.491752 +Ni.2-Ni.1: 2.491752 +Ni.2-Ni.1: 2.491752 +Ni.2-Ni.1: 2.491752 +Ni.2-Ni.3: 2.491752 +Ni.2-Ni.3: 2.491752 +Ni.2-Ni.3: 2.491752 +Ni.2-Ni.3: 2.491752 +Ni.3-Ni.0: 2.491752 +Ni.3-Ni.0: 2.491752 +Ni.3-Ni.0: 2.491752 +Ni.3-Ni.0: 2.491752 +Ni.3-Ni.1: 2.491752 +Ni.3-Ni.1: 2.491752 +Ni.3-Ni.1: 2.491752 +Ni.3-Ni.1: 2.491752 +Ni.3-Ni.2: 2.491752 +Ni.3-Ni.2: 2.491752 +Ni.3-Ni.2: 2.491752 +Ni.3-Ni.2: 2.491752 +Ni.0-Ni.0: 3.523870 +Ni.0-Ni.0: 3.523870 +Ni.0-Ni.0: 3.523870 +Ni.0-Ni.0: 3.523870 +Ni.0-Ni.0: 3.523870 +Ni.0-Ni.0: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.1-Ni.1: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.2-Ni.2: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.3-Ni.3: 3.523870 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.1: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.2: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.0-Ni.3: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.0: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.2: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.1-Ni.3: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.0: 4.315842 +Ni.2-Ni.1: 4.315842 +Ni.2-Ni.1: 4.315842 +Ni.2-Ni.1: 4.315842 +Ni.2-Ni.1: 4.315842 +Ni.2-Ni.1: 4.315842 +Ni.2-Ni.1: 4.315842 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9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 +Ni.3-Ni.3: 9.967009 \ No newline at end of file diff --git a/tests/test_distanceprinter.py b/tests/test_distanceprinter.py new file mode 100644 index 0000000..565a03e --- /dev/null +++ b/tests/test_distanceprinter.py @@ -0,0 +1,38 @@ +import os +from io import open + +from DistancePrinter.distanceprinter import main + + +def test_distanceprinter(monkeypatch): + current_module_dir = os.path.dirname(__file__) + example_file_dir = os.path.join(current_module_dir, "data") + # must be cif, stru, or xyz file + strufile = os.path.join(example_file_dir, "Ni-9008476.cif") + # atoms typically pull from list of elements in stru output of PDFFitStructure. 'all' is always first option + atomi = 'all' + atomj = 'all' + # lb and ub are lower an upper bound of distance to list in angstroms + lb = 1 + ub = 10 + # 1 means keep duplicate atom pairs with same inter-atomic distance, 0 means not to + comp = '1' + monkeypatch.setattr("sys.argv", ['distanceprinter', strufile, atomi, atomj, lb, ub, comp, 'tests\\outputs\\actual.res']) + cwd = os.getcwd() + main() + generated_file_path = os.path.join(cwd, 'tests\\outputs\\actual.res') + f = open(generated_file_path, 'r', encoding="utf-8") + rv0 = f.readlines() + rv0 = ''.join(rv0) + resultstr = rv0 + output_file_dir = os.path.join(current_module_dir, "outputs") + example_output = os.path.join(output_file_dir, "expected.res") + f = open(example_output, 'r', encoding="utf-8") + rv1 = f.readlines() + rv1 = ''.join(rv1) + teststr = rv1 + + # Remove structure file path when comparing as it may differ between machines + resultstr = resultstr.split("\n", 2)[2] + teststr = teststr.split("\n", 2)[2] + assert resultstr == teststr