コード例 #1
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_ncmaps():
	for name in list(ref.keys()):
		assert len(pars[name].cmappars) == ref[name]['ncmaps']
コード例 #2
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_nimpropers():
	for name in list(ref.keys()):
		assert len(pars[name].improperpars) == ref[name]['nimpropers']
コード例 #3
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_nnonbonding():
	for name in list(ref.keys()):
		assert len(pars[name].nonbonding) == ref[name]['nnonbonding']
コード例 #4
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_nangles():
	for name in list(ref.keys()):
		assert len(pars[name].anglepars) == ref[name]['nangles']
コード例 #5
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_dihedrals():
	for name in list(ref.keys()):
		ndih = sum([len(v) for v in list(pars[name].dihedralpars._data.values())])
		assert ndih == ref[name]['ndihedrals']
コード例 #6
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
from pytopol import charmmpar
from config import par_files as ref

# set up the charmmpars
pars = {}
for name in list(ref.keys()):
    path = ref[name]['path']
    pars[name] = charmmpar.CharmmPar(path)


def test_nbonds():
	for name in list(ref.keys()):
		assert len(pars[name].bondpars) == ref[name]['nbonds']


def test_nangles():
	for name in list(ref.keys()):
		assert len(pars[name].anglepars) == ref[name]['nangles']

def test_dihedrals():
	for name in list(ref.keys()):
		ndih = sum([len(v) for v in list(pars[name].dihedralpars._data.values())])
		assert ndih == ref[name]['ndihedrals']

def test_nimpropers():
	for name in list(ref.keys()):
		assert len(pars[name].improperpars) == ref[name]['nimpropers']

def test_nnonbonding():
	for name in list(ref.keys()):
コード例 #7
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ファイル: test_par_parser.py プロジェクト: HubLot/PyTopol 
def test_nbonds():
	for name in list(ref.keys()):
		assert len(pars[name].bondpars) == ref[name]['nbonds']
コード例 #8
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def test_nnonbonding():
    for name in list(ref.keys()):
        assert len(pars[name].nonbonding) == ref[name]['nnonbonding']
コード例 #9
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def test_ncmaps():
    for name in list(ref.keys()):
        assert len(pars[name].cmappars) == ref[name]['ncmaps']
コード例 #10
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def test_nimpropers():
    for name in list(ref.keys()):
        assert len(pars[name].improperpars) == ref[name]['nimpropers']
コード例 #11
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def test_dihedrals():
    for name in list(ref.keys()):
        ndih = sum(
            [len(v) for v in list(pars[name].dihedralpars._data.values())])
        assert ndih == ref[name]['ndihedrals']
コード例 #12
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def test_nangles():
    for name in list(ref.keys()):
        assert len(pars[name].anglepars) == ref[name]['nangles']
コード例 #13
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def test_nbonds():
    for name in list(ref.keys()):
        assert len(pars[name].bondpars) == ref[name]['nbonds']
コード例 #14
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from pytopol import charmmpar
from config import par_files as ref

# set up the charmmpars
pars = {}
for name in list(ref.keys()):
    path = ref[name]['path']
    pars[name] = charmmpar.CharmmPar(path)


def test_nbonds():
    for name in list(ref.keys()):
        assert len(pars[name].bondpars) == ref[name]['nbonds']


def test_nangles():
    for name in list(ref.keys()):
        assert len(pars[name].anglepars) == ref[name]['nangles']


def test_dihedrals():
    for name in list(ref.keys()):
        ndih = sum(
            [len(v) for v in list(pars[name].dihedralpars._data.values())])
        assert ndih == ref[name]['ndihedrals']


def test_nimpropers():
    for name in list(ref.keys()):
        assert len(pars[name].improperpars) == ref[name]['nimpropers']