From 9b09c724f1d38acb7867709269fa324e80393d13 Mon Sep 17 00:00:00 2001
From: pocar <cp605@cam.ac.uk>
Date: Fri, 15 Apr 2016 16:01:28 +0200
Subject: [PATCH] Test passed.
---
parser/parser-dl_poly/dlPolyParser.py | 10 +++++-----
1 file changed, 5 insertions(+), 5 deletions(-)
diff --git a/parser/parser-dl_poly/dlPolyParser.py b/parser/parser-dl_poly/dlPolyParser.py
index c8caeb2..ed8e9b4 100644
--- a/parser/parser-dl_poly/dlPolyParser.py
+++ b/parser/parser-dl_poly/dlPolyParser.py
@@ -140,9 +140,9 @@ def parse(output_file_name):
push(jbe, mol, 'molecule_type_name')
push(jbe, mol, 'number_of_atoms_in_molecule', lambda s: s.As(int))
- push_array(jbe, mol, 'atom_in_molecule_name') #TODO
- push_array(jbe, mol, 'atom_in_molecule_charge') # TODO
- push_array_values(jbe, np.asarray(atom_gid_list), 'atom_in_molecule_to_atom_type_ref') #TODO
+ push_array(jbe, mol, 'atom_in_molecule_name')
+ push_array(jbe, mol, 'atom_in_molecule_charge')
+ push_array_values(jbe, np.asarray(atom_gid_list), 'atom_in_molecule_to_atom_type_ref')
# Global molecule type map
molecule_to_molecule_type = []
for mol in top.molecules:
@@ -151,7 +151,7 @@ def parse(output_file_name):
n_this_mol = mol['number_of_molecules'].As(int)
for i in range(n_this_mol):
molecule_to_molecule_type.append(type_gid_this_mol)
- push_array_values(jbe, np.asarray(molecule_to_molecule_type), 'molecule_to_molecule_type_map') #TODO
+ push_array_values(jbe, np.asarray(molecule_to_molecule_type), 'molecule_to_molecule_type_map')
# Global atom map
atoms_to_molidx_atomidx = []
@@ -165,7 +165,7 @@ def parse(output_file_name):
atoms_to_molidx_atomidx.append(molidx_atomidx)
atomidx += 1
molidx += 1
- push_array_values(jbe, np.asarray(atoms_to_molidx_atomidx), 'atom_to_molecule') #TODO
+ push_array_values(jbe, np.asarray(atoms_to_molidx_atomidx), 'atom_to_molecule')
# SAMPLING-METHOD SECTION
with open_section(jbe, 'section_sampling_method'):
--
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