fixed y-z broken coordinates

data_multi_processor.py

@@ -103,6 +103,12 @@ def data_processing(path,id_name, atom_types, cutoff):
  clean_line[-1] = last_elem
  clean_line.insert(6, split[0])
  clean_line[7] = split[1]
+ if len(clean_line[7])>=13:
+ split = [clean_line[7][:-8], clean_line[7][-8:]]
+ last_elem = clean_line.pop()
+ clean_line[-1] = last_elem
+ clean_line.insert(7, split[0])
+ clean_line[8] = split[1]
  l.append(clean_line)
  elif line.startswith('TER'):
  clean_line = (line.rstrip()).split()
@@ -185,6 +191,12 @@ def data_multi_processing(path,id_name, atom_types, cutoff, pool):
  clean_line[-1] = last_elem
  clean_line.insert(6, split[0])
  clean_line[7] = split[1]
+ if len(clean_line[7])>=13:
+ split = [clean_line[7][:-8], clean_line[7][-8:]]
+ last_elem = clean_line.pop()
+ clean_line[-1] = last_elem
+ clean_line.insert(7, split[0])
+ clean_line[8] = split[1]
  l.append(clean_line)
  elif line.startswith('TER'):
  clean_line = (line.rstrip()).split()
@@ -232,6 +244,12 @@ def data_multi_processing_mp(params):
  clean_line[-1] = last_elem
  clean_line.insert(6, split[0])
  clean_line[7] = split[1]
+ if len(clean_line[7])>=13:
+ split = [clean_line[7][:-8], clean_line[7][-8:]]
+ last_elem = clean_line.pop()
+ clean_line[-1] = last_elem
+ clean_line.insert(7, split[0])
+ clean_line[8] = split[1]
  l.append(clean_line)
  elif line.startswith('TER'):
  clean_line = (line.rstrip()).split()
@@ -297,7 +315,7 @@ def unit_test_y_data():
 # print(len(complex_files))
 # 
 ## test_file = path+'/'+complex_files[2]
-# test_file = path+'/1f5r.ent.pdb'
+# test_file = path+'/1nez.ent.pdb'
 # print(test_file)
 # 
 # '''
@@ -321,6 +339,12 @@ def unit_test_y_data():
 # clean_line[-1] = last_elem
 # clean_line.insert(6, split[0])
 # clean_line[7] = split[1]
+# if len(clean_line[7])>=13:
+# split = [clean_line[7][:-8], clean_line[7][-8:]]
+# last_elem = clean_line.pop()
+# clean_line[-1] = last_elem
+# clean_line.insert(7, split[0])
+# clean_line[8] = split[1]
 # l.append(clean_line)
 # elif line.startswith('TER'):
 # clean_line = (line.rstrip()).split()