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12 Commits

Author SHA1 Message Date
Greg Landrum
ab2fc55292 add methods to allow the following properties from SubstanceGroups to be cleared: (#3547) 
- Brackets
- CStates
- AttachPoints
 2020-11-03 12:02:25 -05:00
Paolo Tosco
7d0d7df5f0 Fixes a number of issues flagged by clang (#3498) 
* - fixes a number of issues flagged by clang

* - removed commented line
 2020-10-15 15:03:34 +02:00
Greg Landrum
ff50f176c2 expose additional SubstanceGroup data members to Python (#3375) 
* support read-only access to cstates from python

* expose GetBrackets

* expose getAttachPoints too

remove vestigial SubstanceGroupCState_VECT
 2020-09-04 12:37:40 -04:00
Greg Landrum
c7e7614568 Fix #3312 (#3313) 
* additional testing: ensure we can delete SubstanceGroups

* fixes #3312

* stupid test mistake

* Fixes #3315
 2020-08-01 04:36:34 +02:00
Greg Landrum
98add2cec8 add GetStringVectProp() to SubstanceGroup class so that DATAFIELDS can be used (#3251) 2020-06-25 04:51:57 +02:00
Greg Landrum
83a1e75597 basic handling of XBCORR and XBHEAD (#3242) 2020-06-22 16:54:57 +02:00
Ric
66a38d3751 Address build warnings (#3082) 
* do not throw in desctructor

* remove unused var; reserve

* provide operator= for DiscreteValueVect

* provide operator= for SparseIntVect

* remove unknown 'omp' #pragmas; refactor loop

* remove unused var

* remove unused variables

* give EmbeddedAtom a default constructor & early exit on self assignç

* handle unused vars/args

* catch exception by ref

* address unused args

* fix signed type comparison; refactor extra checks

* remove unused variable

* suppress switch fallthtough warning

* handle signed type comparison

* handle signed type comparison

* potentially uninitialized vars

* fix abs() of bool

* unused vars in catch statements

* remove unused variables

* python::list returns will be copied

* give ValidationMethod constructor & virtual destructor

* remove extra semicolon
 2020-04-17 14:40:15 +02:00
Greg Landrum
d41752d558 run clang-tidy with readability-braces-around-statements (#2899) 
* run clang-tidy with readability-braces-around-statements
clang-format the results
clean up all the parts that clang-tidy-8 broke

* fix problem on windows
 2020-01-25 14:19:32 +01:00
Greg Landrum
e49317bfcb merge 2019-10-25 04:48:08 +02:00
Eisuke Kawashima
9d10c7c4b7 Change line ending from CR+LF to LF [ci skip] 2019-10-21 11:39:25 +09:00
Greg Landrum
e5620e0c57 [WIP] Make StructureGroups editable from Python (#2692) 
* first steps towards StructureGroups being editable in Python

* typo fix

* Add initial features to allow editing SGroups from Python.

* update test

* typo
 2019-10-15 22:32:26 -04:00
Greg Landrum
5a79190261 rename SGroup -> SubstanceGroup (#2375) 
We leave the names of the bit connected with Mol files as SGroups, since that is
appropriate there, but the more generic pieces are renamed
 2019-03-30 14:53:24 -04:00