Paolo Tosco 72066affe9 - Optimization of UFF and MMFF forcefields (#1218) ...

* - optimization to UFF and MMFF forcefields

* - further optimizations (memset, factoring unnecessary in-loop
  initialization out of the loop, replacing if clause with pre-increment)

* - fixed a couple of stylistic glitches

* - the torsionSmarts parameter in addTorsions() is now a const std::string&

* - implemented the DefaultTorsionBondSmarts singleton using boost::call_once()

2017-01-04 08:33:34 +01:00

..

test_data

- Implemented a hack to improve the UFF-generated geometries of 3- and

2013-09-24 14:45:08 +02:00

AtomTyper.cpp

Adds RDAny (smaller generic holder) Updates all used dictionaries (#896)

2016-05-29 17:04:21 +01:00

AtomTyper.h

first pass, using google style

2015-11-14 14:58:11 +01:00

Builder.cpp

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

Builder.h

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

CMakeLists.txt

Test multi-thread safety for UFF and MMFF94. Both pass

2013-11-20 06:42:27 +01:00

test_list.py

Issue1071/yapf (#1078)

2016-09-23 04:58:46 +02:00

testUFFHelpers.cpp

- Optimization of UFF and MMFF forcefields (#1218)

2017-01-04 08:33:34 +01:00

UFF.h

first pass, using google style

2015-11-14 14:58:11 +01:00