Parameters Class Reference

#include <Parameters.h>

Classes
struct	constants_t
struct	main_options_t
struct	potential_options_t
struct	ams_options_t
struct	xtb_options_t
struct	zbl_options_t
struct	socket_nwchem_options_t
struct	rgpot_options_t
struct	structure_comparison_options_t
struct	process_search_options_t
struct	saddle_search_options_t
struct	optimizer_options_t
struct	dimer_options_t
struct	gpr_dimer_options_t
struct	gp_surrogate_options_t
struct	catlearn_options_t
struct	ase_orca_options_t
struct	ase_nwchem_options_t
struct	metatomic_options_t
struct	lanczos_options_t
struct	davidson_options_t
struct	prefactor_options_t
struct	hessian_options_t
struct	neb_options_t
struct	dynamics_options_t
struct	parallel_replica_options_t
struct	tad_options_t
struct	thermostat_options_t
struct	replica_exchange_options_t
struct	hyperdynamics_options_t
struct	basin_hopping_options_t
struct	global_optimization_options_t
struct	monte_carlo_options_t
struct	bgsd_options_t
struct	serve_options_t
struct	artn_options_t
struct	ira_options_t
struct	debug_options_t
struct	oh_tst_options_t

Public Member Functions
	Parameters ()
	Parameters (const Parameters &)=default
	~Parameters ()=default
int	load (std::string filename)
int	load (FILE *file)
int	load_json (const std::string &json_str)
std::string	to_json () const

Public Attributes
struct eonc::Parameters::constants_t	constants
struct eonc::Parameters::main_options_t	main_options
struct eonc::Parameters::potential_options_t	potential_options
struct eonc::Parameters::ams_options_t	ams_options
struct eonc::Parameters::xtb_options_t	xtb_options
struct eonc::Parameters::zbl_options_t	zbl_options
struct eonc::Parameters::socket_nwchem_options_t	socket_nwchem_options
struct eonc::Parameters::rgpot_options_t	rgpot_options
struct eonc::Parameters::structure_comparison_options_t	structure_comparison_options
struct eonc::Parameters::process_search_options_t	process_search_options
struct eonc::Parameters::saddle_search_options_t	saddle_search_options
struct eonc::Parameters::optimizer_options_t	optimizer_options
struct eonc::Parameters::dimer_options_t	dimer_options
struct eonc::Parameters::gpr_dimer_options_t	gpr_dimer_options
struct eonc::Parameters::gp_surrogate_options_t	gp_surrogate_options
struct eonc::Parameters::catlearn_options_t	catlearn_options
struct eonc::Parameters::ase_orca_options_t	ase_orca_options
struct eonc::Parameters::ase_nwchem_options_t	ase_nwchem_options
struct eonc::Parameters::metatomic_options_t	metatomic_options
struct eonc::Parameters::lanczos_options_t	lanczos_options
struct eonc::Parameters::davidson_options_t	davidson_options
struct eonc::Parameters::prefactor_options_t	prefactor_options
struct eonc::Parameters::hessian_options_t	hessian_options
struct eonc::Parameters::neb_options_t	neb_options
struct eonc::Parameters::dynamics_options_t	dynamics_options
struct eonc::Parameters::parallel_replica_options_t	parallel_replica_options
struct eonc::Parameters::tad_options_t	tad_options
struct eonc::Parameters::thermostat_options_t	thermostat_options
struct eonc::Parameters::replica_exchange_options_t	replica_exchange_options
struct eonc::Parameters::hyperdynamics_options_t	hyperdynamics_options
struct eonc::Parameters::basin_hopping_options_t	basin_hopping_options
struct eonc::Parameters::global_optimization_options_t	global_optimization_options
struct eonc::Parameters::monte_carlo_options_t	monte_carlo_options
struct eonc::Parameters::bgsd_options_t	bgsd_options
struct eonc::Parameters::serve_options_t	serve_options
struct eonc::Parameters::artn_options_t	artn_options
struct eonc::Parameters::ira_options_t	ira_options
struct eonc::Parameters::debug_options_t	debug_options
struct eonc::Parameters::oh_tst_options_t	oh_tst_options

Detailed Description

Definition at line 28 of file Parameters.h.

Constructor & Destructor Documentation

Parameters() [1/2]

Parameters::Parameters

(

)

Definition at line 26 of file Parameters.cpp.

                       {
  // Covered groups: defaults originate from schema/eon_params.capnp via
  // apply_ssot_defaults (codegen). Uncovered groups still use NSDMI.
  eonc::config::apply_ssot_defaults(*this);
  // Resolve computed fields via validate_and_link.
  eonc::config::validate_and_link(*this);
}

Parameters() [2/2]

eonc::Parameters::Parameters ( const Parameters & )

default

~Parameters()

eonc::Parameters::~Parameters ( )

default

Member Function Documentation

load() [1/2]

int Parameters::load

(

FILE *

file

)

Definition at line 84 of file Parameters.cpp.

                               {
  // Legacy FILE* overload: read into string buffer, use INIReader buffer ctor
  fseek(file, 0, SEEK_END);
  long size = ftell(file);
  fseek(file, 0, SEEK_SET);
 
  std::string buffer(size, '\0');
  fread(buffer.data(), 1, size, file);
 
  INIReader ini(buffer.c_str(), buffer.size());
  if (ini.ParseError() < 0) {
    EONC_LOG_ERROR("Couldn't parse the ini file from FILE*");
    return 1;
  }
 
  int error = eonc::config::load_ini(ini, *this);
  // Same validation as the filename overload
  // (duplicated intentionally for now; will be extracted to validate())
  if (parallel_replica_options.state_check_interval > dynamics_options.time &&
      magic_enum::enum_name<JobType>(main_options.job) == "parallel_replica") {
    EONC_LOG_ERROR("[Parallel Replica] state_check_interval must be <= time");
    error = 1;
  }
  if (saddle_search_options.dynamics.record_interval_input >
      saddle_search_options.dynamics.state_check_interval_input) {
    EONC_LOG_ERROR("[Saddle Search] dynamics_record_interval must be <= "
                   "dynamics_state_check_interval");
    error = 1;
  }
  return error;
}

load() [2/2]

int Parameters::load

(

std::string

filename

)

Definition at line 34 of file Parameters.cpp.

                                       {
  INIReader ini(filename);
  if (ini.ParseError() < 0) {
    EONC_LOG_ERROR("Can't load INI file: {}", filename);
    return 1;
  }
 
  int error = eonc::config::load_ini(ini, *this);
 
  // Sanity Checks
  if (parallel_replica_options.state_check_interval > dynamics_options.time &&
      magic_enum::enum_name<JobType>(main_options.job) == "parallel_replica") {
    EONC_LOG_ERROR("[Parallel Replica] state_check_interval must be <= time");
    error = 1;
  }
 
  if (!neb_options.initialization.input_path.empty() &&
      neb_options.initialization.method == NEBInit::LINEAR) {
    EONC_LOG_WARNING(
        "[Nudged Elastic Band] 'initial_path_in' is provided, but "
        "'initializer' defaults to linear. "
        "Ensure this is intentional, as the loaded path will not be "
        "used without initializer set to file.");
  }
 
  if (saddle_search_options.dynamics.record_interval_input >
      saddle_search_options.dynamics.state_check_interval_input) {
    EONC_LOG_ERROR("[Saddle Search] dynamics_record_interval must be <= "
                   "dynamics_state_check_interval");
    error = 1;
  }
 
  if (potential_options.potential == PotType::AMS ||
      potential_options.potential == PotType::AMS_IO) {
    if (ams_options.forcefield.empty() && ams_options.model.empty() &&
        ams_options.xc.empty()) {
      EONC_LOG_ERROR("[AMS] Must provide atleast forcefield or model or xc");
      error = 1;
    }
 
    if (!ams_options.forcefield.empty() && !ams_options.model.empty() &&
        !ams_options.xc.empty()) {
      EONC_LOG_ERROR("[AMS] Must provide either forcefield or model");
      error = 1;
    }
  }
 
  return error;
}

load_json()

int Parameters::load_json

(

const std::string &

json_str

)

Definition at line 116 of file Parameters.cpp.

                                                   {
  return eonc::config::load_json(json_str, *this);
}

to_json()

std::string Parameters::to_json

(

)

const

Definition at line 120 of file Parameters.cpp.

                                    {
  return eonc::config::to_json(*this).dump(2);
}

Member Data Documentation

ams_options

struct eonc::Parameters::ams_options_t eonc::Parameters::ams_options

artn_options

struct eonc::Parameters::artn_options_t eonc::Parameters::artn_options

ase_nwchem_options

struct eonc::Parameters::ase_nwchem_options_t eonc::Parameters::ase_nwchem_options

ase_orca_options

struct eonc::Parameters::ase_orca_options_t eonc::Parameters::ase_orca_options

basin_hopping_options

struct eonc::Parameters::basin_hopping_options_t eonc::Parameters::basin_hopping_options

bgsd_options

struct eonc::Parameters::bgsd_options_t eonc::Parameters::bgsd_options

catlearn_options

struct eonc::Parameters::catlearn_options_t eonc::Parameters::catlearn_options

constants

struct eonc::Parameters::constants_t eonc::Parameters::constants

davidson_options

struct eonc::Parameters::davidson_options_t eonc::Parameters::davidson_options

debug_options

struct eonc::Parameters::debug_options_t eonc::Parameters::debug_options

dimer_options

struct eonc::Parameters::dimer_options_t eonc::Parameters::dimer_options

dynamics_options

struct eonc::Parameters::dynamics_options_t eonc::Parameters::dynamics_options

global_optimization_options

struct eonc::Parameters::global_optimization_options_t eonc::Parameters::global_optimization_options

gp_surrogate_options

struct eonc::Parameters::gp_surrogate_options_t eonc::Parameters::gp_surrogate_options

gpr_dimer_options

struct eonc::Parameters::gpr_dimer_options_t eonc::Parameters::gpr_dimer_options

hessian_options

struct eonc::Parameters::hessian_options_t eonc::Parameters::hessian_options

hyperdynamics_options

struct eonc::Parameters::hyperdynamics_options_t eonc::Parameters::hyperdynamics_options

ira_options

struct eonc::Parameters::ira_options_t eonc::Parameters::ira_options

lanczos_options

struct eonc::Parameters::lanczos_options_t eonc::Parameters::lanczos_options

main_options

struct eonc::Parameters::main_options_t eonc::Parameters::main_options

metatomic_options

struct eonc::Parameters::metatomic_options_t eonc::Parameters::metatomic_options

monte_carlo_options

struct eonc::Parameters::monte_carlo_options_t eonc::Parameters::monte_carlo_options

neb_options

struct eonc::Parameters::neb_options_t eonc::Parameters::neb_options

oh_tst_options

struct eonc::Parameters::oh_tst_options_t eonc::Parameters::oh_tst_options

optimizer_options

struct eonc::Parameters::optimizer_options_t eonc::Parameters::optimizer_options

parallel_replica_options

struct eonc::Parameters::parallel_replica_options_t eonc::Parameters::parallel_replica_options

potential_options

struct eonc::Parameters::potential_options_t eonc::Parameters::potential_options

prefactor_options

struct eonc::Parameters::prefactor_options_t eonc::Parameters::prefactor_options

process_search_options

struct eonc::Parameters::process_search_options_t eonc::Parameters::process_search_options

replica_exchange_options

struct eonc::Parameters::replica_exchange_options_t eonc::Parameters::replica_exchange_options

rgpot_options

struct eonc::Parameters::rgpot_options_t eonc::Parameters::rgpot_options

saddle_search_options

struct eonc::Parameters::saddle_search_options_t eonc::Parameters::saddle_search_options

serve_options

struct eonc::Parameters::serve_options_t eonc::Parameters::serve_options

socket_nwchem_options

struct eonc::Parameters::socket_nwchem_options_t eonc::Parameters::socket_nwchem_options

structure_comparison_options

struct eonc::Parameters::structure_comparison_options_t eonc::Parameters::structure_comparison_options

tad_options

struct eonc::Parameters::tad_options_t eonc::Parameters::tad_options

thermostat_options

struct eonc::Parameters::thermostat_options_t eonc::Parameters::thermostat_options

xtb_options

struct eonc::Parameters::xtb_options_t eonc::Parameters::xtb_options

zbl_options

struct eonc::Parameters::zbl_options_t eonc::Parameters::zbl_options

---

The documentation for this class was generated from the following files:

• /home/runner/work/eOn/eOn/include/eon/Parameters.h
• /home/runner/work/eOn/eOn/client/Parameters.cpp