From 9e290dd98a9ae4dbb8e5e8c812e83ce4775f577b Mon Sep 17 00:00:00 2001
From: Gabriel Studer <gabriel.studer@unibas.ch>
Date: Tue, 2 Jan 2024 15:20:38 +0100
Subject: [PATCH] mmcif writer: basic SaveMMCIF function in ost.io
no documentation or fancy features yet
---
modules/io/pymod/__init__.py | 11 +++++++++++
1 file changed, 11 insertions(+)
diff --git a/modules/io/pymod/__init__.py b/modules/io/pymod/__init__.py
index ca619a156..98314f2e5 100644
--- a/modules/io/pymod/__init__.py
+++ b/modules/io/pymod/__init__.py
@@ -462,6 +462,17 @@ def LoadMMCIF(filename, fault_tolerant=None, calpha_only=None,
except:
raise
+
+def SaveMMCIF(ent, filename, data_name="OST_structure"):
+ """
+ Save entity - All fantastic documentation comes here
+ """
+ writer = MMCifWriter()
+ writer.SetStructure(ent)
+ writer.Write(data_name, filename)
+
+
+
# this function uses a dirty trick: should be a member of MMCifInfoBioUnit
# which is totally C++, but we want the method in Python... so we define it
# here (__init__) and add it as a member to the class. With this, the first
--
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