refmacat: don't prepare crd if unrestrained refinement requested

keitaroyam · Nov 30, 2023 · b377d36 · b377d36
1 parent 6d57c10
commit b377d36
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Showing 3 changed files with 6 additions and 6 deletions.
diff --git a/servalcat/__init__.py b/servalcat/__init__.py
@@ -6,5 +6,5 @@
 Mozilla Public License, version 2.0; see LICENSE.
 """
 
-__version__ = '0.4.40'
-__date__ = '2023-11-18'
+__version__ = '0.4.41'
+__date__ = '2023-11-30'
diff --git a/servalcat/refmac/refmac_keywords.py b/servalcat/refmac/refmac_keywords.py
@@ -452,7 +452,7 @@ def parse_line(l, ret):
         while itk < ntok:
             if s[itk].startswith("type"):
                 if itk+1 < ntok and s[itk+1].startswith("unre"):
-                    ret["refi"] = {"type": "unre"}
+                    ret["refi"]["type"] = "unre"
                 itk += 2
             else:
                 itk += 1
@@ -507,7 +507,7 @@ def get_lines(lines):
 # get_lines()
 
 def parse_keywords(inputs):
-    ret = {"make":{}, "ridge":{}}
+    ret = {"make":{}, "ridge":{}, "refi":{}}
     for l in get_lines(inputs):
         if l.split()[0].lower().startswith("end"):
             break

diff --git a/servalcat/refmac/refmac_wrapper.py b/servalcat/refmac/refmac_wrapper.py
@@ -46,7 +46,7 @@ def parse_args(arg_list):
 def read_stdin(stdin):
     print("Waiting for input..")
     # these make keywords will be ignored (just passed to refmac): ribo,valu,spec,form,sdmi,segi
-    ret = {"make":{}, "ridge":{}}
+    ret = {"make":{}, "ridge":{}, "refi":{}}
     inputs = []
     for l in refmac_keywords.get_lines(stdin):
         if l.split()[0].lower().startswith("end"):
@@ -235,7 +235,7 @@ def main(args):
     crdout = None
     refmac_fixes = None
     cispeps = []
-    if xyzin is not None:
+    if xyzin is not None and keywords["refi"].get("type") != "unre":
         #tmpfd, crdout = tempfile.mkstemp(prefix="gemmi_", suffix=".crd") # TODO use dir=CCP4_SCR
         #os.close(tmpfd)
         st = utils.fileio.read_structure(xyzin)