eonc::PointJob Class Reference

#include <PointJob.h>

Inheritance diagram for eonc::PointJob:

Public Member Functions
	PointJob (std::unique_ptr< Parameters > parameters)
	~PointJob (void)=default
std::vector< std::string >	run (void)
	Virtual run; used solely for dynamic dispatch.
Public Member Functions inherited from eonc::Job
	Job (std::unique_ptr< Parameters > parameters)
	Job (std::shared_ptr< Potential > potPassed, const Parameters &parameters)
virtual	~Job ()=default
JobType	getType ()

Private Attributes
eonc::log::Scoped	log

Additional Inherited Members
Protected Attributes inherited from eonc::Job
JobType	jtype
Parameters	params
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 )

inline

Definition at line 22 of file PointJob.h.

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

~PointJob()

eonc::PointJob::~PointJob ( void )

default

Member Function Documentation

run()

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

virtual

Virtual run; used solely for dynamic dispatch.

Implements eonc::Job.

Definition at line 23 of file PointJob.cpp.

                                   {
  std::vector<std::string> returnFiles;
  std::string posInFilename("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());
 
  std::ofstream outFile(resultsFilename, std::ios::binary);
  if (!outFile) {
    QUILL_LOG_CRITICAL(log, "Failed to open {}", resultsFilename);
    throw std::runtime_error("failed to open " + resultsFilename);
  }
  // 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.
  outFile << std::format("{} termination_reason\n",
                         static_cast<int>(RunStatus::GOOD));
  outFile << std::format("{} termination_reason_text\n",
                         magic_enum::enum_name<RunStatus>(RunStatus::GOOD));
  outFile << "point job_type\n";
  outFile << std::format(
      "{} potential_type\n",
      magic_enum::enum_name<PotType>(params.potential_options.potential));
  outFile << std::format("{} total_force_calls\n",
                         PotRegistry::get().total_force_calls());
  outFile << std::format("{:.12f} potential_energy\n",
                         pos->getPotentialEnergy());
  outFile << std::format("{:.12f} Energy\n", pos->getPotentialEnergy());
  outFile << std::format("{:.12f} Max_Force\n", pos->maxForce());
  outFile.close();
  if (!outFile) {
    QUILL_LOG_CRITICAL(log, "Failed to write {}", resultsFilename);
    throw std::runtime_error("failed to write " + 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.

---

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