From 19b40540b0254c47d7a70eef12c2200bb96a4b9d Mon Sep 17 00:00:00 2001
From: James Graham <j.graham@soton.ac.uk>
Date: Sat, 9 Oct 2021 16:21:06 +0100
Subject: [PATCH] fix: backup forcefield directories instead of overwrite
---
pycgtool/forcefield.py | 3 ++-
tests/test_forcefield.py | 22 ++++++++++++++--------
2 files changed, 16 insertions(+), 9 deletions(-)
diff --git a/pycgtool/forcefield.py b/pycgtool/forcefield.py
index 89f2090..be34b57 100644
--- a/pycgtool/forcefield.py
+++ b/pycgtool/forcefield.py
@@ -8,7 +8,7 @@ import shutil
import typing
from .parsers import CFG
-from .util import any_starts_with, file_write_lines
+from .util import any_starts_with, backup_file, file_write_lines
PathLike = typing.Union[pathlib.Path, str]
@@ -32,6 +32,7 @@ class ForceField:
:param str name: Forcefield name to open/create
"""
self.directory = pathlib.Path(dir_path).joinpath(f'ff{name}.ff')
+ backup_file(self.directory)
self.directory.mkdir(parents=True, exist_ok=True)
with open(self.directory.joinpath('forcefield.itp'), 'w') as itp:
diff --git a/tests/test_forcefield.py b/tests/test_forcefield.py
index 05aee8a..57d5ed8 100644
--- a/tests/test_forcefield.py
+++ b/tests/test_forcefield.py
@@ -1,6 +1,7 @@
-import unittest
-import os
import collections
+import pathlib
+import tempfile
+import unittest
from pycgtool.forcefield import ForceField
@@ -57,13 +58,18 @@ class ForceFieldTest(unittest.TestCase):
self.bondset = DummyBondSet(self.bonds, "Dummy")
def test_create(self):
- name = "test"
- dirname = "fftest.ff"
+ with tempfile.TemporaryDirectory() as t:
+ tmp_dir = pathlib.Path(t)
+
+ name = "test"
+ ff_dir = tmp_dir.joinpath('fftest.ff')
+
+ ForceField(name, dir_path=tmp_dir)
+ self.assertTrue(ff_dir.exists())
+ self.assertTrue(ff_dir.is_dir())
- ForceField(name)
- self.assertTrue(os.path.exists(dirname))
- self.assertTrue(os.path.isdir(dirname))
- ForceField(name)
+ # Makes a backup of the existing ff and replaces it
+ ForceField(name, dir_path=tmp_dir)
def test_bond_section(self):
expected = [
--
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