my_peel = peel.peel(mostly_empty, peel.defaultParams)
one_point_fmaps_1 = my_peel.create_feature_maps([0,0,0,0,0,0], 1, features)
one_point_fmaps_2 = my_peel.create_feature_maps([0,0,0,0,0,0], 1, features)
print()
print('======Beginning scoring ======')
for i in range(len(features)):
#So the point of featuremap_1 for aromatic will be set to 0, hBondDonor 2, etc...
one_point_fmaps_1[features[i]].setData(numpy.array([[[2*i]]]))
#So the point of featuremap_2 for aromatic will be set to 1, hBondDonor 3, etc...
one_point_fmaps_2[features[i]].setData(numpy.array([[[(2*i)+1]]]))
print('Setting %s to be %i for featuremap_A and %i for featuremap_B' %(features[i], i*2, (i*2)+1))
my_algebra = peel.algebra()
my_score_funcs = ['hbondAcceptor_A * hbondDonor_B', 'hbondAcceptor_B * hbondDonor_A']
my_algebra.setScoreFuncs(my_score_funcs)
my_score_maps, my_scores = my_algebra.scoreAll(one_point_fmaps_1, one_point_fmaps_2)
print('\n'.join(['%.5e\t%s'%(score, func) for func, score in zip(my_score_funcs, my_scores)]))
print()
print('Now trying out meaner score functions')
print()
mean_score_funcs = ['-2 * hydrophobic_A * hydrophobic_B',
'hbondAcceptor_A * numpy.sqrt(hbondDonor_B)',
'numpy.sqrt(hbondDonor_A) * hbondAcceptor_B',
'-aromatic_A - aromatic_B',
my_peel = peel.peel(mostly_empty, peel.defaultParams)
one_point_fmaps_1 = my_peel.create_feature_maps([0,3,0,3,0,3], 1, features)
one_point_fmaps_2 = my_peel.create_feature_maps([0,3,0,3,0,3], 1, features)
print
print '======Beginning scoring ======'
for i in range(len(features)):
#So the point of featuremap_1 for aromatic will be set to 0, hBondDonor 2, etc...
one_point_fmaps_1[features[i]].setData(numpy.array([[[0,0,0],[0,0,0],[0,0,0]],[[0,0,0],[0,0,0],[0,0,0]],[[2*i,0,0],[0,0,0],[0,0,0]]]))
#So the point of featuremap_2 for aromatic will be set to 1, hBondDonor 3, etc...
one_point_fmaps_2[features[i]].setData(numpy.array([[[0,0,0],[0,0,0],[0,0,(2*i)+1]],[[0,0,0],[0,0,0],[0,0,0]],[[0,0,0],[0,0,0],[0,0,0]]]))
print 'Setting %s to be %i for featuremap_A and %i for featuremap_B' %(features[i], i*2, (i*2)+1)
my_algebra = peel.algebra()
my_score_funcs = ['hbondAcceptor_A * hbondDonor_B', 'hbondAcceptor_B * hbondDonor_A']
my_algebra.setScoreFuncs(my_score_funcs)
my_score_maps, my_scores = my_algebra.scoreAll(one_point_fmaps_1, one_point_fmaps_2)
print '\n'.join(['%.5e\t%s'%(score, func) for func, score in zip(my_score_funcs, my_scores)])
print
print 'Now trying out meaner score functions'
print
mean_score_funcs = ['-2 * hydrophobic_A * hydrophobic_B',
'hbondAcceptor_A * numpy.sqrt(hbondDonor_B)',
'numpy.sqrt(hbondDonor_A) * hbondAcceptor_B',
'-aromatic_A - aromatic_B',