def test__sort_ensembles_6(self):
ensemble_pdbs = [
'concoord_t100_polyAla.pdb',
'concoord_t100_reliable.pdb',
'concoord_t100_allatom.pdb',
'concoord_t80_polyAla.pdb',
'concoord_t80_reliable.pdb',
'concoord_t80_allatom.pdb',
'concoord_t60_polyAla.pdb',
'concoord_t60_reliable.pdb',
'concoord_t60_allatom.pdb',
'concoord_t40_polyAla.pdb',
'concoord_t40_reliable.pdb',
'concoord_t40_allatom.pdb',
'concoord_t20_polyAla.pdb',
'concoord_t20_reliable.pdb',
'concoord_t20_allatom.pdb',
]
ensemble_data = [
{
'truncation_level': 100,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'polyAla'
},
{
'truncation_level': 100,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'reliable'
},
{
'truncation_level': 100,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'allatom'
},
{
'truncation_level': 80,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'polyAla'
},
{
'truncation_level': 80,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'reliable'
},
{
'truncation_level': 80,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'allatom'
},
{
'truncation_level': 60,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'polyAla'
},
{
'truncation_level': 60,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'reliable'
},
{
'truncation_level': 60,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'allatom'
},
{
'truncation_level': 40,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'polyAla'
},
{
'truncation_level': 40,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'reliable'
},
{
'truncation_level': 40,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'allatom'
},
{
'truncation_level': 20,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'polyAla'
},
{
'truncation_level': 20,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'reliable'
},
{
'truncation_level': 20,
'truncation_score_key': 'concoord',
'side_chain_treatment': 'allatom'
},
]
out_order = [
'concoord_t20_allatom.pdb',
'concoord_t20_polyAla.pdb',
'concoord_t20_reliable.pdb',
'concoord_t40_allatom.pdb',
'concoord_t40_polyAla.pdb',
'concoord_t40_reliable.pdb',
'concoord_t60_allatom.pdb',
'concoord_t60_polyAla.pdb',
'concoord_t60_reliable.pdb',
'concoord_t80_allatom.pdb',
'concoord_t80_polyAla.pdb',
'concoord_t80_reliable.pdb',
'concoord_t100_allatom.pdb',
'concoord_t100_polyAla.pdb',
'concoord_t100_reliable.pdb',
]
sort_keys = [
'truncation_level', 'side_chain_treatment', 'truncation_score_key'
]
sorted_ensemble_pdbs = ensembler._sort_ensembles(
ensemble_pdbs, ensemble_data, sort_keys, True)
self.assertEqual(out_order, sorted_ensemble_pdbs)
def test__sort_ensembles_4(self):
ensemble_pdbs = [
'c1_t100_r3_polyAla.pdb',
'c1_t85_r1_polyAla.pdb',
'c1_t76_r3_polyAla.pdb',
'c1_t61_r1_polyAla.pdb',
'c1_t52_r3_polyAla.pdb',
'c1_t37_r1_polyAla.pdb',
'c1_t27_r3_polyAla.pdb',
'c1_t13_r1_polyAla.pdb',
'c2_t95_r3_polyAla.pdb',
'c2_t81_r3_polyAla.pdb',
'c2_t66_r1_polyAla.pdb',
'c2_t56_r3_polyAla.pdb',
'c2_t42_r1_polyAla.pdb',
'c2_t32_r3_polyAla.pdb',
'c2_t18_r1_polyAla.pdb',
'c2_t8_r3_polyAla.pdb',
'c3_t81_r3_polyAla.pdb',
'c3_t56_r1_polyAla.pdb',
'c3_t42_r1_polyAla.pdb',
'c3_t32_r3_polyAla.pdb',
]
ensemble_data = [
{
'truncation_score_key': None,
'truncation_level': 100,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 85,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 76,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 61,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 52,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 37,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 27,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 13,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 1,
},
{
'truncation_score_key': None,
'truncation_level': 95,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 81,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 66,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 56,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 42,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 32,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 18,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 8,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 2,
},
{
'truncation_score_key': None,
'truncation_level': 81,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 3,
},
{
'truncation_score_key': None,
'truncation_level': 56,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 3,
},
{
'truncation_score_key': None,
'truncation_level': 42,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 1,
'cluster_num': 3,
},
{
'truncation_score_key': None,
'truncation_level': 32,
'side_chain_treatment': 'polyAla',
'subcluster_radius_threshold': 3,
'cluster_num': 3,
},
]
out_order = [
'c1_t27_r3_polyAla.pdb',
'c1_t37_r1_polyAla.pdb',
'c1_t13_r1_polyAla.pdb',
'c1_t52_r3_polyAla.pdb',
'c1_t61_r1_polyAla.pdb',
'c1_t76_r3_polyAla.pdb',
'c1_t85_r1_polyAla.pdb',
'c1_t100_r3_polyAla.pdb',
'c2_t32_r3_polyAla.pdb',
'c2_t42_r1_polyAla.pdb',
'c2_t8_r3_polyAla.pdb',
'c2_t18_r1_polyAla.pdb',
'c2_t56_r3_polyAla.pdb',
'c2_t66_r1_polyAla.pdb',
'c2_t81_r3_polyAla.pdb',
'c2_t95_r3_polyAla.pdb',
'c3_t32_r3_polyAla.pdb',
'c3_t42_r1_polyAla.pdb',
'c3_t56_r1_polyAla.pdb',
'c3_t81_r3_polyAla.pdb',
]
sort_keys = [
'cluster_num', 'truncation_level', 'subcluster_radius_threshold',
'side_chain_treatment'
]
sorted_ensemble_pdbs = ensembler._sort_ensembles(
ensemble_pdbs, ensemble_data, sort_keys, True)
self.assertEqual(out_order, sorted_ensemble_pdbs)