Commit Graph

4 Commits

Author SHA1 Message Date
Greg Landrum
da6cd73168 Run clang-format across everything (#7849)
* run clang-format-18 across Code/*.cpp and Code/*.h

* run clang-format-18 across External
2024-09-26 13:39:02 +02:00
Rachael Pirie
c651ca61de Dclv fix (#7480)
* fix for ligand only DCLV calcs

* formatting suggestion from review

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Co-authored-by: Greg Landrum <greg.landrum@gmail.com>
2024-06-04 16:14:05 +02:00
Greg Landrum
eebad845f5 fix a leak in the new DCLV code (#7279) 2024-03-21 12:56:41 +01:00
Rachael Pirie
58023dd3b8 Add Double Cubic Lattice Volume (DCLV). (#7234)
* Add Double Cubic Lattice Volume (DCLV).

Method to compute the solvent accessible surface area and volume, van der Waals volume, compactness and packing density of a protein. Implemented from:  Frank Eisenhaber, Philip Lijnzaad, Patrick Argos, Chris Sander and Michael Scharf, "The Double Cubic Lattice Method: Efficient Approaches to Numerical Integration of Surface Area and Volume and to Dot Surface Contouring of Molecular Assemblies", Journal of Computational Chemistry, Vol. 16, No. 3, pp. 273-284, 1995.

* refactor

* DCLV is no longer a configuration option

* add to the docs

* standalone test has been removed

* reduce use of pointers as args

* DCLV to catch_tests

* update python wrapper

* add copyright statements

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Co-authored-by: greg landrum <greg.landrum@gmail.com>
2024-03-20 13:35:54 +01:00