def main(): null = open(os.devnull, 'w') # sys.stderr = null """ """ res_neighbors = [] for pdb_f in lt.files_in_dir(sys.argv[-1]): f_path, f_name = os.path.split(pdb_f) f_name, f_exten = os.path.splitext(f_name) if f_exten == '.pdb': pdb_id = f_name res_neighbors.extend(pdb_neighbors(pdb_f, pdb_id)) write_result(res_neighbors, file_suffix='original') sta = [len(v) for k, v in res_neighbors.iteritems()] sta = lt.lis_sta(sta) with lt.open_file('phos_neighbors_num') as w_f: for k, v in sta.items(): print >> '{0:<10}{1:<10}'.format(k, v)
def main(): null = open(os.devnull, 'w') sys.stderr = null dist = [] for pdb_f in lt.files_in_dir(sys.argv[-1]): pdb_id = pdb_f[-8:-4] p_dist = pdb_dist(pdb_f, pdb_id) dist += p_dist def myround(n): n = np.round(n, 1) a, b = str(n).split('.') n = a + '.' + b[0] return float(n) dist = sorted(dist) dist = [myround(d) for d in dist] dist = [d for d in dist if d < 10.0] sta = lt.lis_sta(dist) with lt.open_file(file_suffix='dist_sta') as w_f: for num, freq in sta: print >> w_f, '{0:<10}{1}'.format(num, freq)
#!/usr/bin/env python # -*- coding: utf-8 -*- """ calculate statistics for WDSP output file usage: python wdsp_sta.py wdsp_f """ import lt import sys import os from wdsp import Wdsp with open(sys.argv[-1]) as o_f: wdsp = Wdsp(o_f) scores_sta = lt.lis_sta(wdsp.scores.values()) with lt.open_file(file_suffix='total_score_sta') as w_f: for num, freq in scores_sta: print >> w_f, '{0:<10}{1}'.format(num, freq) tetrad_sta = [ len([vi for vi in v if vi >= 44.0]) for k, v in wdsp.blade_scores.iteritems() ] tetrad_sta = lt.lis_sta(tetrad_sta) with lt.open_file(file_suffix='tetrad_num_sta') as w_f: for num, freq in tetrad_sta: print >> w_f, '{0:<5}{1}'.format(num, freq) blades_sta = [len(blades) for pro, blades in wdsp.blades.iteritems()] blades_sta = lt.lis_sta(blades_sta)