occ
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#include <nlohmann/json.hpp>
#include <occ/interaction/pairinteraction.h>
#include <occ/interaction/lattice_energy.h>
#include <occ/interaction/polarization_partitioning.h>
#include <occ/crystal/crystal.h>
Classes | |
struct | occ::interaction::ElatResults |
Namespaces | |
namespace | occ |
namespace | occ::interaction |
interactions energies including CrystalExplorer model energies | |
Functions | |
void | occ::interaction::to_json (nlohmann::json &j, const CEEnergyComponents &) |
void | occ::interaction::from_json (const nlohmann::json &j, CEEnergyComponents &) |
void | occ::interaction::to_json (nlohmann::json &j, const polarization_partitioning::CouplingTerm &) |
void | occ::interaction::from_json (const nlohmann::json &j, polarization_partitioning::CouplingTerm &) |
void | occ::interaction::to_json (nlohmann::json &j, const polarization_partitioning::MoleculeCouplingResults &) |
void | occ::interaction::from_json (const nlohmann::json &j, polarization_partitioning::MoleculeCouplingResults &) |
void | occ::interaction::write_elat_json (const std::string &filename, const ElatResults &results) |
Write elat JSON results in compact format. | |
ElatResults | occ::interaction::read_elat_json (const std::string &filename) |
Read elat JSON results and reconstruct data structures. | |