11 Commits

Author SHA1 Message Date
nmaeder
e1cd9f68c5 Reduce code duplication in ff (#7715)
* move distance constraint to forcefield

* move position and torsion constraint to force field, also remove some unused includes

* sorting includes

* add missing files
2024-08-22 05:54:35 +02:00
Eisuke Kawashima
b9a5be5a2d miscellaneous updates (#4284)
* Remove accidentally tracked files and unset x flag

* Ignore ComicNeue

* Unify test tag to `reader`

* Trivial destructors

* Bump CMAKE_CXX_STANDARD to 14 (#4165)
2021-07-13 06:57:29 +02:00
Eisuke Kawashima
013ba4f21d Run clang-tidy (modernize-use-override) (#4251) 2021-07-01 05:18:56 +02:00
Eisuke Kawashima
78aac3c1bc Run clang-format against header files (#4143) 2021-06-08 07:57:51 +02:00
Greg Landrum
45b9aef28b clang-tidy modernize-use-default-member-init and modernize-use-emplace (#3190)
* run clang-tidy with modernize-use-default-member-init

* results from modernize-use-emplace

* one uniform initialization per line
otherwise SWIG is unhappy

Co-authored-by: Brian Kelley <fustigator@gmail.com>
2020-05-28 09:07:58 +02:00
Greg Landrum
ec31bea97b clang-tidy-7 pass (#2408) 2019-04-16 12:05:47 -04:00
Greg Landrum
2738c35178 Fixes #1903 (#1971)
* Fixes #1903

* update SWIG bindings too
2018-07-25 09:14:17 +02:00
Paolo Tosco
c08ea49bda - enable building DLLs on Windows (#1861)
* - enable building DLLs on Windows

* - export.h and test.h are now auto-generated by CMake
2018-05-16 08:42:41 +02:00
Greg Landrum
e08e0d16d8 first pass, using google style 2015-11-14 14:58:11 +01:00
Greg Landrum
07078af4ca support copying ForceField objects 2015-03-11 03:06:32 +01:00
ptosco
5b70cdbdc1 - added relative DistanceConstraints (i.e., +/- with respect
to the current value) (C++/Python)
- added absolute/relative AngleConstraints (C++/Python)
- added absolute/relative TorsionConstraints (C++/Python)
- added PositionConstraints (C++/Python)
- exposed fixedPoints from Python
- added relevant C++/Python tests
- removed a number of redundant "this->" in member functions
- moved some getGrad() code into Utils::calcAngleBendGrad and
  Utils::calcTorsionGrad to avoid repeating the same code
  for constraints
2013-12-02 19:58:29 +01:00