def main():
l_pdbs = core.parse_pdbs_from_cluster(i_cluster,)
l_pdbs = l_pdbs[300:]
d_mmCIF, d_wt = core.parse_cifs(
l_pdbs,spacegroup,l_ligands_exclude,ref_seq,n_mutations_max,
)
tabulate(d_mmCIF,)
d_coordinates = core.parse_coordinates(l_pdbs,d_mmCIF,method,)
d_rmsds = calculate_rmsds(d_coordinates,)
fd = open('rmsds.txt','w')
fd.write('%s' %(d_rmsds))
fd.close()
plot(d_mmCIF,d_rmsds,)
return
def main():
l_pdbs = core.parse_pdbs_from_cluster(i_cluster, )
l_pdbs = l_pdbs[320:]
d_mmCIF, d_seq, l_pdbs = core.parse_cifs(
l_pdbs,
spacegroup,
l_ligands_exclude,
ref_seq,
n_mutations_max,
)
d_coordinates = core.parse_coordinates(
l_pdbs,
d_mmCIF,
method,
)
## d_bfactors = normalize_bfactors(d_coordinates,)
d_rmsds_overall, d_rmsds_subset = core.calculate_rmsds(l_pdbs,
d_coordinates,
d_seq,
method,
do_subset=True)
fd = open('d_rmsds_subset', 'w')
fd.write('%s' % (d_rmsds_subset))
fd.close()
sample_and_plot_rmsds(
d_rmsds_subset,
d_seq,
)
return
def main():
l_pdbs = core.parse_pdbs_from_cluster(i_cluster,)
l_pdbs = l_pdbs[320:]
d_mmCIF, d_seq, l_pdbs = core.parse_cifs(
l_pdbs,spacegroup,l_ligands_exclude,ref_seq,n_mutations_max,
)
d_coordinates = core.parse_coordinates(
l_pdbs,d_mmCIF,method,
)
## d_bfactors = normalize_bfactors(d_coordinates,)
d_rmsds_overall, d_rmsds_subset = core.calculate_rmsds(l_pdbs,d_coordinates,d_seq,method,do_subset=True)
fd = open('d_rmsds_subset','w')
fd.write('%s' %(d_rmsds_subset))
fd.close()
sample_and_plot_rmsds(d_rmsds_subset,d_seq,)
return