From 26a7e7016787bd6639c6127faaf45074c3365175 Mon Sep 17 00:00:00 2001
From: Xavier Robin <xavalias-github@xavier.robin.name>
Date: Thu, 19 Jan 2023 15:22:29 +0100
Subject: [PATCH] feat: SCHWED-5783 get flat chain mapping for representation
---
modules/mol/alg/pymod/chain_mapping.py | 18 ++++++++++++++++++
1 file changed, 18 insertions(+)
diff --git a/modules/mol/alg/pymod/chain_mapping.py b/modules/mol/alg/pymod/chain_mapping.py
index dd3ba5b5c..8b3e18b64 100644
--- a/modules/mol/alg/pymod/chain_mapping.py
+++ b/modules/mol/alg/pymod/chain_mapping.py
@@ -165,6 +165,7 @@ class ReprResult:
self._gdt_2 = None
self._gdt_1 = None
self._ost_query = None
+ self._flat_mapping = None
@property
def lDDT(self):
@@ -386,8 +387,25 @@ class ReprResult:
json_dict["gdt_2"] = self.gdt_2
json_dict["gdt_1"] = self.gdt_1
json_dict["ost_query"] = self.ost_query
+ json_dict["flat_mapping"] = self.GetFlatChainMapping()
return json_dict
+ def GetFlatChainMapping(self, mdl_as_key=False):
+ """ Returns flat mapping of all chains in the representation
+
+ :param mdl_as_key: Default is target chain name as key and model chain
+ name as value. This can be reversed with this flag.
+ :returns: :class:`dict` with :class:`str` as key/value that describe
+ one-to-one mapping
+ """
+ flat_mapping = dict()
+ for trg_res, mdl_res in zip(self.ref_residues, self.mdl_residues):
+ if mdl_as_key:
+ flat_mapping[mdl_res.chain.name] = trg_res.chain.name
+ else:
+ flat_mapping[trg_res.chain.name] = mdl_res.chain.name
+ return flat_mapping
+
def _GetFullBBPos(self, residues):
""" Helper to extract full backbone positions
"""
--
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