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282 287 atom positioning (#297)
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* Fixed an unrelated segfault that was an obstacle.

* Fix for #282 before work can be done on #287.

* Upgrade of Point class to double precision.

* Test file for coplanar pi hydrogenation.

* Pepteditor script for coplanar pi hydrogen test.

* Test of coplanar pi atoms after hydrogenation.

* Updated tests affected by the Point precision.

* Fixed array deletion before array usage.

* Observe pi coplanarity when hydrogenating.

* Updates to tests.

* Retrying...

* Fixed infinite loop.

* Temporarily increasing limit. See #288.

* Unit test.

* Unit test enhancements.
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primaryodors authored Jul 13, 2023
1 parent d649ca4 commit 9c65386
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Showing 20 changed files with 3,166 additions and 306 deletions.
2 changes: 1 addition & 1 deletion makefile
Original file line number Diff line number Diff line change
Expand Up @@ -14,7 +14,7 @@ all: $(DIRS) \
$(TESTS) \
$(APPS) \
$(REPORTS)
code: $(OBJS) $(TESTS) amino_report molecule_report $(APPS)
code: $(DIRS) $(OBJS) $(TESTS) amino_report molecule_report $(APPS)
primarydock: $(DIRS) $(OBJS) $(BINDIR)/primarydock
pepteditor: $(DIRS) $(OBJS) $(BINDIR)/pepteditor
couple: $(DIRS) $(OBJS) $(BINDIR)/couple
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