eonc::PointJob Class Reference

#include <PointJob.h>

Inheritance diagram for eonc::PointJob:

Public Member Functions
	PointJob (std::unique_ptr< Parameters > parameters, Runtime &rt)
	~PointJob (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 PointJob.h.

Constructor & Destructor Documentation

PointJob()

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

inline

Definition at line 22 of file PointJob.h.

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

~PointJob()

eonc::PointJob::~PointJob ( void )

default

Member Function Documentation

run()

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

overridevirtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 24 of file PointJob.cpp.

                                   {
  std::vector<std::string> returnFiles;
  std::string posInFilename = eonc::helpers::getRelevantFile("pos.con");
  std::string resultsFilename("results.dat");
 
  auto pos = std::make_unique<Matter>(pot, params);
  if (!eonc::io::io_ok(pos->con2matter(posInFilename))) {
    QUILL_LOG_CRITICAL(log, "Failed to load {}", posInFilename);
    throw std::runtime_error("failed to load " + posInFilename);
  }
 
  QUILL_LOG_DEBUG(log, "Energy:         {:.12f}", pos->getPotentialEnergy());
  std::stringstream freeForcesStream;
  freeForcesStream << pos->getForcesFree();
  QUILL_LOG_DEBUG(log, "(free) Forces:\n{}", freeForcesStream.str());
  QUILL_LOG_DEBUG(log, "Max atom force: {:.12f}", pos->maxForce());
 
  // Energy and Max_Force are the SVN reference format (see
  // data/reference/point_*.dat); the rest is the key set every other job
  // writes and eon.explorer reads.
  auto env = JobResultEnvelope::fromMinimization(
      RunStatus::GOOD, params.potential_options().potential,
      PotRegistry::get().total_force_calls(), true, pos->getPotentialEnergy());
  env.job_type = "point";
  env.extras.emplace_back("Energy", pos->getPotentialEnergy());
  env.extras.emplace_back("Max_Force", pos->maxForce());
  env.writeResultsDat(resultsFilename);
  returnFiles.push_back(resultsFilename);
 
  return returnFiles;
}

Member Data Documentation

log

eonc::log::Scoped eonc::PointJob::log

private

Definition at line 28 of file PointJob.h.

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

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