Settings.cpp File Reference

#include "Settings.h"
#include "utility.h"
#include <fstream>
#include <stdexcept>
#include <tuple>

Include dependency graph for Settings.cpp:

Go to the source code of this file.

Functions
map< string, shared_ptr< settings::Key > > const	createKnownKeywordsMap ()

Function Documentation

createKnownKeywordsMap()

map< string, shared_ptr< settings::Key > > const createKnownKeywordsMap

(

)

Definition at line 27 of file Settings.cpp.

{
    // Main keyword names and descriptions.
    map<string, string> m;
    // Alternative names.
    map<string, vector<string>> a;
    // Complete keyword map to return.
    map<string, shared_ptr<settings::Key>> r;
 
    // Required for prediction.
    m["number_of_elements"                 ] = "";
    m["elements"                           ] = "";
    m["atom_energy"                        ] = "";
    m["cutoff_type"                        ] = "";
    m["symfunction_short"                  ] = "";
    m["scale_symmetry_functions"           ] = "";
    m["scale_min_short"                    ] = "";
    m["scale_max_short"                    ] = "";
    m["center_symmetry_functions"          ] = "";
    m["scale_symmetry_functions_sigma"     ] = "";
    m["global_hidden_layers_short"         ] = "";
    m["global_hidden_layers_electrostatic" ] = "";
    m["global_nodes_short"                 ] = "";
    m["global_nodes_electrostatic"         ] = "";
    m["global_activation_short"            ] = "";
    m["global_activation_electrostatic"    ] = "";
    m["element_hidden_layers_short"        ] = "";
    m["element_hidden_layers_electrostatic"] = "";
    m["element_nodes_short"                ] = "";
    m["element_nodes_electrostatic"        ] = "";
    m["element_activation_short"           ] = "";
    m["element_activation_electrostatic"   ] = "";
    m["normalize_nodes"                    ] = "";
    m["mean_energy"                        ] = "";
    m["conv_length"                        ] = "";
    m["conv_energy"                        ] = "";
    m["conv_charge"                        ] = "";
    m["nnp_type"                           ] = "";
    m["fixed_gausswidth"                   ] = "";
    m["ewald_truncation_error_method"      ] = "";
    m["ewald_prec"                         ] = "";
    m["screen_electrostatics"              ] = "";
    m["four_pi_epsilon"                    ] = "";
 
    // Training keywords.
    m["random_seed"                        ] = "";
    m["test_fraction"                      ] = "";
    m["epochs"                             ] = "";
    m["normalize_data_set"            ] = "";
    m["use_short_forces"                   ] = "";
    m["rmse_threshold"                     ] = "";
    m["rmse_threshold_energy"              ] = "";
    m["rmse_threshold_force"               ] = "";
    m["rmse_threshold_charge"              ] = "";
    m["rmse_threshold_trials"              ] = "";
    m["rmse_threshold_trials_energy"       ] = "";
    m["rmse_threshold_trials_force"        ] = "";
    m["rmse_threshold_trials_charge"       ] = "";
    m["energy_fraction"                    ] = "";
    m["force_fraction"                     ] = "";
    m["force_energy_ratio"            ] = "";
    m["charge_fraction"                    ] = "";
    m["use_old_weights_short"              ] = "";
    m["use_old_weights_charge"             ] = "";
    m["weights_min"                        ] = "";
    m["weights_max"                        ] = "";
    m["initial_hardness"                   ] = "";
    m["nguyen_widrow_weights_short"        ] = "";
    m["nguyen_widrow_weights_charge"       ] = "";
    m["precondition_weights"               ] = "";
    m["main_error_metric"                  ] = "";
    m["write_trainpoints"                  ] = "";
    m["write_trainforces"                  ] = "";
    m["write_traincharges"                 ] = "";
    m["write_weights_epoch"                ] = "";
    m["write_neuronstats"                  ] = "";
    m["write_trainlog"                     ] = "";
    m["repeated_energy_update"             ] = "";
    m["updater_type"                       ] = "";
    m["parallel_mode"                      ] = "";
    m["jacobian_mode"                      ] = "";
    m["update_strategy"                    ] = "";
    m["selection_mode"                     ] = "";
    m["selection_mode_energy"              ] = "";
    m["selection_mode_force"               ] = "";
    m["selection_mode_charge"              ] = "";
    m["task_batch_size_energy"             ] = "";
    m["task_batch_size_force"              ] = "";
    m["task_batch_size_charge"             ] = "";
    m["gradient_type"                      ] = "";
    m["gradient_eta"                       ] = "";
    m["gradient_adam_eta"                  ] = "";
    m["gradient_adam_beta1"                ] = "";
    m["gradient_adam_beta2"                ] = "";
    m["gradient_adam_epsilon"              ] = "";
    m["kalman_type"                        ] = "";
    m["kalman_epsilon"                     ] = "";
    m["kalman_eta"                         ] = "";
    m["kalman_etatau"                      ] = "";
    m["kalman_etamax"                      ] = "";
    m["kalman_q0"                          ] = "";
    m["kalman_qtau"                        ] = "";
    m["kalman_qmin"                        ] = "";
    m["kalman_lambda_short"                ] = "";
    m["kalman_nue_short"                   ] = "";
    m["memorize_symfunc_results"           ] = "";
    m["force_weight"                       ] = "";
 
    // Alternative keyword names.
    a["nnp_type"             ] = {"nnp_generation", "nnp_type_gen", "nnp_gen"};
    a["rmse_threshold_energy"] = {"short_energy_error_threshold"};
    a["rmse_threshold_force" ] = {"short_force_error_threshold"};
    a["energy_fraction"      ] = {"short_energy_fraction"};
    a["force_fraction"       ] = {"short_force_fraction"};
    a["symfunction_short"    ] = {"symfunction"};
 
    for (auto im : m)
    {
        // Check if keyword was already inserted.
        if (r.find(im.first) != r.end())
        {
            throw runtime_error("ERROR: Multiple definition of keyword.\n");
        }
        // Insert new shared pointer to a Key object.
        r[im.first] = make_shared<settings::Key>();
        // Add main keyword as first entry in alternatives list.
        r.at(im.first)->addAlternative(im.first);
        // Add description text.
        r.at(im.first)->setDescription(im.second);
        // Check if alternative keywords exist.
        if (a.find(im.first) != a.end())
        {
            // Loop over all alternative keywords.
            for (auto alt : a.at(im.first))
            {
                // Check if alternative keyword is already inserted.
                if (r.find(alt) != r.end())
                {
                    throw runtime_error("ERROR: Multiple definition of "
                                        "alternative keyword.\n");
                }
                // Set map entry, i.e. shared pointer, to Key object.
                r[alt] = r.at(im.first);
                // Add alternative keyword to list.
                r[alt]->addAlternative(alt);
            }
        }
    }
 
    return r;
}