Generate anode.map with shelx2map

Useful e.g. for input to uglymol or pymol
ccp4 · Mar 30, 2023 · 5bb4c6d · 5bb4c6d
1 parent 0b18a20
commit 5bb4c6d
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diff --git a/main.py b/main.py
@@ -366,6 +366,7 @@ def dimple(wf, opt):
         comment(_anode_anom_peak_lines(anode_job.data))
         coot_script = _generate_scripts_and_pictures(
             wf, opt, anode_job.data, pha=anode_name+'.pha')
+        wf.shelx2map(anode_name+'.pha', anode_name+'.map', opt.xyzout).run()
 
 def _find_i_sigi_columns(mtz_meta, opt):
     if opt.icolumn:

diff --git a/workflow.py b/workflow.py
@@ -909,6 +909,11 @@ def anode(self, name):
         job.parser = '_anode_parser'
         return job
 
+    def shelx2map(self, hklin, mapout, symmetry):
+        job = Job(self, utils.syspath('shelx2map'))
+        job.args += [hklin, "-o", mapout, "-s", symmetry]
+        return job
+
     def rwcontents(self, xyzin):
         return ccp4_job(self, 'rwcontents', logical=dict(xyzin=xyzin),
                         parser='_rwcontents_parser')