From c128579faa33ef4e41d6deec3bf5f780fcfbb75c Mon Sep 17 00:00:00 2001
From: James Graham <J.A.Graham@soton.ac.uk>
Date: Fri, 13 May 2016 12:14:07 +0100
Subject: [PATCH] Added converter for config->JSON
---
pycgtool/parsers/json.py | 30 ++++++++++++++++++++++++++++++
1 file changed, 30 insertions(+)
diff --git a/pycgtool/parsers/json.py b/pycgtool/parsers/json.py
index 9fc342f..8ad4d5b 100644
--- a/pycgtool/parsers/json.py
+++ b/pycgtool/parsers/json.py
@@ -1,6 +1,8 @@
import json
import os
+from .cfg import CFG as OldParser
+
class AttrDict(dict):
"""
@@ -50,3 +52,31 @@ class CFG:
def __contains__(self, item):
return item in self._records
+
+
+def jsonify(mappingfile, bondfile, outfile):
+ json_dict = AttrDict({"include": [],
+ "molecules": {}})
+ with OldParser(mappingfile) as mappings:
+ for mapping in mappings:
+ if mapping.name not in json_dict.molecules:
+ json_dict.molecules[mapping.name] = {}
+ mol = json_dict.molecules[mapping.name]
+ mol["beads"] = []
+ for line in mapping:
+ mol["beads"].append({"name": line[0],
+ "type": line[1],
+ "atoms": line[2:]})
+
+ with OldParser(bondfile) as bondlists:
+ for bondlist in bondlists:
+ try:
+ mol = json_dict.molecules[bondlist.name]
+ except KeyError:
+ continue
+ mol["bonds"] = []
+ for line in bondlist:
+ mol["bonds"].append(line)
+
+ with open(outfile, "w") as out:
+ json.dump(json_dict, out, indent=4, sort_keys=True)
--
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