eonc::MonteCarloJob Class Reference

#include <MonteCarloJob.h>

Inheritance diagram for eonc::MonteCarloJob:

Public Member Functions
	MonteCarloJob (std::unique_ptr< Parameters > parameters, Runtime &rt)
	~MonteCarloJob (void)=default
std::vector< std::string >	run (void) override
	Virtual run; used solely for dynamic dispatch.
Public Member Functions inherited from eonc::Job
void	adoptRuntime (std::unique_ptr< Runtime > rt)
	Take ownership of a Runtime previously passed as Runtime&.
	Job (std::unique_ptr< Parameters > parameters, Runtime &rt)
	Borrow: caller keeps Runtime alive (CLI stack / Python Session).
	Job (std::unique_ptr< Parameters > parameters, std::unique_ptr< Runtime > rt)
	Own a Runtime (one-shot makeJob / rvalue).
	Job (std::unique_ptr< Parameters > parameters)
	Own a default-constructed Runtime.
	Job (std::shared_ptr< Potential > potPassed, const Parameters &parameters)
virtual	~Job ()=default
JobType	getType ()
PotRegistry &	pots () noexcept
void	releasePotential ()
	Drop the Potential so on_destroyed is recorded before Runtime dies.

Private Attributes
eonc::log::Scoped	log

Additional Inherited Members
Protected Attributes inherited from eonc::Job
JobType	jtype
Parameters	params
std::unique_ptr< Runtime >	owned_runtime_
	Non-null when this Job owns the composition root (one-shot makeJob).
Runtime *	runtime_
	Always valid: either owned_runtime_.get() or a caller-owned Runtime.
std::shared_ptr< Potential >	pot

Detailed Description

Definition at line 20 of file MonteCarloJob.h.

Constructor & Destructor Documentation

MonteCarloJob()

eonc::MonteCarloJob::MonteCarloJob ( std::unique_ptr< Parameters > parameters, Runtime & rt )

inline

Definition at line 22 of file MonteCarloJob.h.

      : Job(std::move(parameters), rt) {}

~MonteCarloJob()

eonc::MonteCarloJob::~MonteCarloJob ( void )

default

Member Function Documentation

run()

std::vector< std::string > eonc::MonteCarloJob::run ( void )

overridevirtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 28 of file MonteCarloJob.cpp.

                                            {
  std::string posInFilename("pos.con");
  std::string posOutFilename("out.con");
 
  if (params.main_options().checkpoint) {
    if (std::filesystem::exists("pos_cp.con")) {
      posInFilename = "pos_cp.con";
      QUILL_LOG_DEBUG(log, "Resuming from checkpoint\n");
    } else {
      QUILL_LOG_DEBUG(log, "No checkpoint files found\n");
    }
  }
 
  std::vector<std::string> returnFiles;
 
  auto matter = std::make_shared<Matter>(pot, params);
  if (!eonc::io::io_ok(matter->con2matter(posInFilename))) {
    QUILL_LOG_CRITICAL(log, "Failed to load {}", posInFilename);
    throw std::runtime_error("failed to load " + posInFilename);
  }
 
  MonteCarlo mc = MonteCarlo(matter, params);
  mc.run(params.monte_carlo_options().steps, params.main_options().temperature,
         params.monte_carlo_options().step_size);
 
  QUILL_LOG_DEBUG(log, "Saving result to {}", posOutFilename);
  if (eonc::io::io_ok(matter->matter2con(posOutFilename))) {
    returnFiles.push_back(posOutFilename);
  } else {
    QUILL_LOG_ERROR(log, "Failed to write {}", posOutFilename);
  }
 
  std::string resultsFilename("results.dat");
  auto env = JobResultEnvelope::fromMinimization(
      RunStatus::GOOD, params.potential_options().potential,
      PotRegistry::get().total_force_calls(), true,
      matter->getPotentialEnergy());
  env.job_type = "monte_carlo";
  env.writeResultsDat(resultsFilename);
  returnFiles.push_back(resultsFilename);
 
  return returnFiles;
}

Member Data Documentation

log

eonc::log::Scoped eonc::MonteCarloJob::log

private

Definition at line 28 of file MonteCarloJob.h.

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

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