Cavities¶
We will here describe the inheritance hierarchy for generating cavities, in order to use and extend it properly. The runtime creation of cavity objects relies on the Factory Method pattern [GHJV94][Ale01], implemented through the generic Factory class.
ICavity¶
-
class
ICavity¶ Abstract Base Class for cavities.
This class represents a cavity made of spheres, its surface being discretized in terms of finite elements.
- Author
- Krzysztof Mozgawa
- Date
- 2011
GePolCavity¶
-
class
GePolCavity¶ A class for GePol cavity.
This class is an interface to the Fortran code PEDRA for the generation of cavities according to the GePol algorithm.
- Author
- Krzysztof Mozgawa, Roberto Di Remigio
- Date
- 2011, 2016
PCMSolver, an API for the Polarizable Continuum Model Copyright (C) 2016 Roberto Di Remigio, Luca Frediani and collaborators.
This file is part of PCMSolver.
PCMSolver is free software: you can redistribute it and/or modify it under the terms of the GNU Lesser General Public License as published by the Free Software Foundation, either version 3 of the License, or (at your option) any later version.
PCMSolver is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.
You should have received a copy of the GNU Lesser General Public License along with PCMSolver. If not, see http://www.gnu.org/licenses/.
For information on the complete list of contributors to the PCMSolver API, see: http://pcmsolver.readthedocs.io/