eonc::JobResultEnvelope Struct Reference

In-memory JobResult scalars. More...

#include <JobResult.h>

Public Member Functions
std::string	toString () const
void	writeResultsDat (const std::string &path) const

Static Public Member Functions
static JobResultEnvelope	fromMinimization (RunStatus status, PotType pot, std::uint64_t fcalls, bool hasE, double energy)

Public Attributes
std::string	job_type
int	status_code {0}
std::string	status_text
std::string	potential_type
std::int64_t	random_seed {-1}
std::uint64_t	force_calls {0}
double	potential_energy {0.0}
bool	has_energy {false}
double	potential_energy_saddle {0.0}
double	potential_energy_reactant {0.0}
double	potential_energy_product {0.0}
bool	has_saddle {false}
bool	has_reactant {false}
bool	has_product {false}
std::vector< std::pair< std::string, double > >	extras
std::vector< std::pair< std::string, std::string > >	tags

Detailed Description

In-memory JobResult scalars.

Matches schema/eon_job_result.capnp field names as results.dat keys. Geometries stay on Matter until capnp codegen lands.

Definition at line 32 of file JobResult.h.

Member Function Documentation

fromMinimization()

JobResultEnvelope eonc::JobResultEnvelope::fromMinimization ( RunStatus status, PotType pot, std::uint64_t fcalls, bool hasE, double energy )

inlinestatic

Definition at line 101 of file JobResult.h.

                                                           {
    JobResultEnvelope e;
    e.job_type = "minimization";
    e.status_code = static_cast<int>(status);
    e.status_text = std::string(magic_enum::enum_name<RunStatus>(status));
    e.potential_type = std::string(magic_enum::enum_name<PotType>(pot));
    e.force_calls = fcalls;
    e.has_energy = hasE;
    e.potential_energy = energy;
    return e;
  }

toString()

std::string eonc::JobResultEnvelope::toString ( ) const

inline

Definition at line 50 of file JobResult.h.

                             {
    std::ostringstream out;
    out << status_code << " termination_reason\n";
    if (!status_text.empty()) {
      out << status_text << " termination_reason_text\n";
    }
    if (!job_type.empty()) {
      out << job_type << " job_type\n";
    }
    if (!potential_type.empty()) {
      out << potential_type << " potential_type\n";
    }
    if (random_seed >= 0) {
      out << random_seed << " random_seed\n";
    }
    out << force_calls << " total_force_calls\n";
    if (has_energy) {
      out << std::format("{:.12e} potential_energy\n", potential_energy);
    }
    if (has_saddle) {
      out << std::format("{:.12e} potential_energy_saddle\n",
                         potential_energy_saddle);
    }
    if (has_reactant) {
      out << std::format("{:.12e} potential_energy_reactant\n",
                         potential_energy_reactant);
    }
    if (has_product) {
      out << std::format("{:.12e} potential_energy_product\n",
                         potential_energy_product);
    }
    for (const auto &kv : extras) {
      out << std::format("{:.12e} {}\n", kv.second, kv.first);
    }
    for (const auto &kv : tags) {
      out << kv.second << " " << kv.first << "\n";
    }
    return out.str();
  }

writeResultsDat()

void eonc::JobResultEnvelope::writeResultsDat ( const std::string & path ) const

inline

Definition at line 90 of file JobResult.h.

                                                    {
    std::ofstream out(path, std::ios::binary);
    if (!out) {
      throw std::runtime_error("JobResultEnvelope: cannot open " + path);
    }
    out << toString();
    if (!out) {
      throw std::runtime_error("JobResultEnvelope: write failed for " + path);
    }
  }

Member Data Documentation

extras

std::vector<std::pair<std::string, double> > eonc::JobResultEnvelope::extras

Definition at line 47 of file JobResult.h.

force_calls

std::uint64_t eonc::JobResultEnvelope::force_calls {0}

Definition at line 38 of file JobResult.h.

{0};

has_energy

bool eonc::JobResultEnvelope::has_energy {false}

Definition at line 40 of file JobResult.h.

{false};

has_product

bool eonc::JobResultEnvelope::has_product {false}

Definition at line 46 of file JobResult.h.

{false};

has_reactant

bool eonc::JobResultEnvelope::has_reactant {false}

Definition at line 45 of file JobResult.h.

{false};

has_saddle

bool eonc::JobResultEnvelope::has_saddle {false}

Definition at line 44 of file JobResult.h.

{false};

job_type

std::string eonc::JobResultEnvelope::job_type

Definition at line 33 of file JobResult.h.

potential_energy

double eonc::JobResultEnvelope::potential_energy {0.0}

Definition at line 39 of file JobResult.h.

{0.0};

potential_energy_product

double eonc::JobResultEnvelope::potential_energy_product {0.0}

Definition at line 43 of file JobResult.h.

{0.0};

potential_energy_reactant

double eonc::JobResultEnvelope::potential_energy_reactant {0.0}

Definition at line 42 of file JobResult.h.

{0.0};

potential_energy_saddle

double eonc::JobResultEnvelope::potential_energy_saddle {0.0}

Definition at line 41 of file JobResult.h.

{0.0};

potential_type

std::string eonc::JobResultEnvelope::potential_type

Definition at line 36 of file JobResult.h.

random_seed

std::int64_t eonc::JobResultEnvelope::random_seed {-1}

Definition at line 37 of file JobResult.h.

{-1};

status_code

int eonc::JobResultEnvelope::status_code {0}

Definition at line 34 of file JobResult.h.

{0};

status_text

std::string eonc::JobResultEnvelope::status_text

Definition at line 35 of file JobResult.h.

tags

std::vector<std::pair<std::string, std::string> > eonc::JobResultEnvelope::tags

Definition at line 48 of file JobResult.h.

---

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

• /home/runner/work/eOn/eOn/include/eon/JobResult.h