occ::driver::CGPreparation Struct Reference

Result of loading and configuring a cg run: the crystal, the calculator options and any per-molecule charges. More...

#include <cg_pipeline.h>

Collaboration diagram for occ::driver::CGPreparation:

Public Attributes
crystal::Crystal	crystal
CrystalGrowthCalculatorOptions	opts
std::vector< int >	charges

Detailed Description

Result of loading and configuring a cg run: the crystal, the calculator options and any per-molecule charges.

Lets calculators defined outside occ_driver (e.g. the DMA+exp-6 model in occ_mults) reuse the shared pipeline below.

Member Data Documentation

charges

std::vector<int> occ::driver::CGPreparation::charges

crystal

crystal::Crystal occ::driver::CGPreparation::crystal

opts

CrystalGrowthCalculatorOptions occ::driver::CGPreparation::opts

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The documentation for this struct was generated from the following file:

• /home/runner/work/occ/occ/include/occ/driver/cg_pipeline.h