#file = 'pp_01_test.dat_graph'
#file = 'polypep_test.dat_graph'
#file = 'C8H16-isomers_test.dat_graph'
file = 'benzamide_conformers-0_test.dat_graph'
file2 = 'benzamide_conformersPM6-0_test.dat_graph'
#file = 'pentadecane_test.dat_graph'
#file2 = 'pentadecanePM6_test.dat_graph'
#file = 'retinolconformer_test.dat_graph'
#file2 = 'retinolconformerPM6_test.dat_graph'
#file = 'atazanavir_AM1_CLN_test.dat_graph'
natm = 16
prob = 1.0
data1, data2 = gt.getfltsfromfileprob('/home/' + user + dir + file, ' ', [1],
[2], prob)
data2, data3 = gt.getfltsfromfileprob('/home/' + user + dir + file2, ' ', [1],
[2], prob)
font = {'family': 'Bitstream Vera Sans', 'weight': 'normal', 'size': 10}
plt.rc('font', **font)
fig, axes = plt.subplots(nrows=1, ncols=2)
#im1 = graphEdiff2D(axes.flat[0], data1, data2, 'Top left: ANN - c07b\nBottom right: wB97x/6-31g*')
im1 = graphEdiff2D(axes.flat[0], data1, data2,
'Top left: PM6\nBottom right: wB97x/6-31g*')
im2 = graphEdiffDelta2D(axes.flat[1], data1, data2, natm)
th = fig.suptitle(
#file2 = 'polypepPM6_test.dat_graph'
#file = 'C8H16-isomers_test.dat_graph'
#file2 = 'C8H16-isomersPM6_test.dat_graph'
#file = 'benzamide_conformers-0_test.dat_graph'
#file2 = 'benzamide_conformersPM6-0_test.dat_graph'
#file = 'pentadecane_test.dat_graph'
#file2 = 'pentadecanePM6_test.dat_graph'
file = 'retinolconformer_test.dat_graph'
#file2 = 'retinolconformerPM6_test.dat_graph'
#file = 'atazanavir_AM1_CLN_test.dat_graph'
natm = 51
prob = 1.0
LOT1data, ANNdata1 = gt.getfltsfromfileprob('/home/' + user + dir1 + file, ' ', [1], [2], prob)
LOT2data, ANNdata2 = gt.getfltsfromfileprob('/home/' + user + dir2 + file, ' ', [1], [2], prob)
font = {'family': 'Bitstream Vera Sans',
'weight': 'normal',
'size': 10}
plt.rc('font', **font)
fig, axes = plt.subplots(nrows=2, ncols=2)
im1 = graphEdiff2D(axes.flat[0], LOT1data, ANNdata1, 'Top left: ANN - c08b\nBottom right: wB97x/6-31g*')
im2 = graphEdiffDelta2D(axes.flat[1], LOT1data, ANNdata1, natm)
im3 = graphEdiff2D(axes.flat[2], LOT2data, ANNdata2, 'Top left: ANN - c07b\nBottom right: wB97x/6-31g*')
im4 = graphEdiffDelta2D(axes.flat[3], LOT2data, ANNdata2, natm)
# file = 'pp_01_test.dat_graph'
# file = 'polypep_test.dat_graph'
# file = 'C8H16-isomers_test.dat_graph'
file = "benzamide_conformers-0_test.dat_graph"
file2 = "benzamide_conformersPM6-0_test.dat_graph"
# file = 'pentadecane_test.dat_graph'
# file2 = 'pentadecanePM6_test.dat_graph'
# file = 'retinolconformer_test.dat_graph'
# file2 = 'retinolconformerPM6_test.dat_graph'
# file = 'atazanavir_AM1_CLN_test.dat_graph'
natm = 16
prob = 1.0
data1, data2 = gt.getfltsfromfileprob("/home/" + user + dir + file, " ", [1], [2], prob)
data2, data3 = gt.getfltsfromfileprob("/home/" + user + dir + file2, " ", [1], [2], prob)
font = {"family": "Bitstream Vera Sans", "weight": "normal", "size": 10}
plt.rc("font", **font)
fig, axes = plt.subplots(nrows=1, ncols=2)
# im1 = graphEdiff2D(axes.flat[0], data1, data2, 'Top left: ANN - c07b\nBottom right: wB97x/6-31g*')
im1 = graphEdiff2D(axes.flat[0], data1, data2, "Top left: PM6\nBottom right: wB97x/6-31g*")
im2 = graphEdiffDelta2D(axes.flat[1], data1, data2, natm)
th = fig.suptitle("300K norm. mode generated conformers of Benzamide\n(Rcr=4.5$\AA$)")
# th = fig.suptitle('300K norm. mode generated conformers of\nH-Gly-Pro-Hyp-Gly-Ala-Gly-OH')
# th = fig.suptitle('Linearly interpolated energy difference\nbetween conformers of Retinol')