cg_solvation_model.h File Reference

#include <memory>
#include <occ/cg/solvation_data.h>
#include <occ/core/molecule.h>
#include <occ/qm/wavefunction.h>
#include <string>
#include <vector>

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Classes
struct	occ::driver::SolventSpec
	A solvent, possibly a mixture, at a temperature. More...
struct	occ::driver::CGSolvationResult
	Per-monomer solvation surfaces, plus the wavefunctions the model can offer for solution-phase monomer and interaction energies. More...
class	occ::driver::CGSolvationModel
	Produces solvation surfaces for the cg pipeline. More...
struct	occ::driver::CGSolvationSettings
	Settings the concrete models need; a superset, each uses what applies. More...

Namespaces
namespace	occ
namespace	occ::driver

Enumerations
enum class	occ::driver::SolvationModelKind { occ::driver::None , occ::driver::Smd , occ::driver::CosmoRS }

Functions
SolvationModelKind	occ::driver::parse_solvation_model (const std::string &)
std::string	occ::driver::solvation_model_name (SolvationModelKind)
std::unique_ptr< CGSolvationModel >	occ::driver::make_cg_solvation_model (SolvationModelKind kind, const CGSolvationSettings &settings)