cosmors_driver.h File Reference

#include <occ/core/molecule.h>
#include <occ/qm/wavefunction.h>
#include <occ/solvent/cosmors.h>
#include <occ/solvent/cosmors_segments.h>
#include <string>
#include <vector>

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Classes
struct	occ::driver::ConductorSettings
	Settings for the ideal-conductor COSMO calculation the segment descriptors are built from. More...
struct	occ::driver::ConductorResult
struct	occ::driver::CosmoRSSolvationSettings
	Settings for a single-molecule openCOSMO-RS solvation free energy. More...
struct	occ::driver::CosmoRSSolvation
	A solvation free energy and the intermediates worth keeping. More...

Namespaces
namespace	occ
namespace	occ::driver

Functions
solvent::cosmors::Segments	occ::driver::conductor_segments (const qm::Wavefunction &wavefunction, const solvent::cosmors::Parameters &params={}, double probe_radius_angs=0.0, int angular_points=590, bool constrain_charge=true, Vec *dielectric_energies=nullptr, double *cavity_volume_angs3=nullptr)
	Build segments from a wavefunction that has already been converged in the ideal-conductor reaction field, with both σ and σ⊥ averaged on params.
ConductorResult	occ::driver::conductor_profile (const qm::Wavefunction &gas_wavefunction, const ConductorSettings &settings={})
	Converge the SCF in the ideal-conductor reaction field starting from a gas-phase wavefunction, then build the segments.
CosmoRSSolvation	occ::driver::cosmors_solvation_free_energy (const core::Molecule &solute, const std::string &solvent_name, const CosmoRSSolvationSettings &settings={})
	Solvation free energy of solute in a named solvent, end to end.
CosmoRSSolvation	occ::driver::cosmors_solvation_free_energy (const core::Molecule &solute, const core::Molecule &solvent, const CosmoRSSolvationSettings &settings={})
	The same, computing the solvent's conductor cavity from its geometry instead of loading a cached ensemble.
std::vector< std::string >	occ::driver::available_cosmors_solvents ()
	Solvent names with a cached segment ensemble, sorted.