Commit 073ea181 authored by Jason Swails's avatar Jason Swails
Browse files

The natom attribute is only part of the private objects -- this should hopefully

fix the remaining CI issues.

Also make sure .ncrst files are copied over in the test directory.
parent d8539fd6
...@@ -57,6 +57,7 @@ foreach(SUBDIR ${SUBDIRS}) ...@@ -57,6 +57,7 @@ foreach(SUBDIR ${SUBDIRS})
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.prmtop" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.prmtop"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.parm7" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.parm7"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.rst7" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.rst7"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.ncrst"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.dms" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.dms"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.top" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.top"
"${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.par" "${CMAKE_CURRENT_SOURCE_DIR}/${SUBDIR}/*.par"
......
...@@ -11,7 +11,7 @@ class TestAmberInpcrdFile(unittest.TestCase): ...@@ -11,7 +11,7 @@ class TestAmberInpcrdFile(unittest.TestCase):
def test_CrdVelBox(self): def test_CrdVelBox(self):
""" Test parsing ASCII restarts with crds, vels, and box """ """ Test parsing ASCII restarts with crds, vels, and box """
inpcrd = AmberInpcrdFile('systems/crds_vels_box.rst7') inpcrd = AmberInpcrdFile('systems/crds_vels_box.rst7')
self.assertEqual(inpcrd.natom, 2101) self.assertEqual(len(inpcrd.coordinates), 2101)
self.assertAlmostEqual(inpcrd.coordinates[-1].value_in_unit(angstroms), self.assertAlmostEqual(inpcrd.coordinates[-1].value_in_unit(angstroms),
[3.5958082, 8.4176792, -8.2954064]) [3.5958082, 8.4176792, -8.2954064])
self.assertAlmostEqual(inpcrd.velocities[-1].value_in_unit(angstroms/picoseconds), self.assertAlmostEqual(inpcrd.velocities[-1].value_in_unit(angstroms/picoseconds),
...@@ -27,7 +27,7 @@ class TestAmberInpcrdFile(unittest.TestCase): ...@@ -27,7 +27,7 @@ class TestAmberInpcrdFile(unittest.TestCase):
print('Not testing NetCDF file parser... scipy cannot be found') print('Not testing NetCDF file parser... scipy cannot be found')
else: else:
inpcrd = AmberInpcrdFile('systems/amber.ncrst') inpcrd = AmberInpcrdFile('systems/amber.ncrst')
self.assertEqual(inpcrd.natom, 2101) self.assertEqual(len(inpcrd.coordinates), 2101)
self.assertAlmostEqual(inpcrd.coordinates[0].value_in_unit(angstroms), self.assertAlmostEqual(inpcrd.coordinates[0].value_in_unit(angstroms),
[6.82122492718229, 6.6276250662042, -8.51668999892245]) [6.82122492718229, 6.6276250662042, -8.51668999892245])
self.assertAlmostEqual(inpcrd.velocities[-1].value_in_unit(angstroms/picosecond), self.assertAlmostEqual(inpcrd.velocities[-1].value_in_unit(angstroms/picosecond),
...@@ -39,7 +39,7 @@ class TestAmberInpcrdFile(unittest.TestCase): ...@@ -39,7 +39,7 @@ class TestAmberInpcrdFile(unittest.TestCase):
def test_CrdBox(self): def test_CrdBox(self):
""" Test parsing ASCII restarts with only crds and box """ """ Test parsing ASCII restarts with only crds and box """
inpcrd = AmberInpcrdFile('systems/crds_box.rst7') inpcrd = AmberInpcrdFile('systems/crds_box.rst7')
self.assertEqual(inpcrd.natom, 18660) self.assertEqual(len(inpcrd.coordinates), 18660)
self.assertTrue(inpcrd.velocities is None) self.assertTrue(inpcrd.velocities is None)
self.assertTrue(inpcrd.boxVectors is not None) self.assertTrue(inpcrd.boxVectors is not None)
......
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