MonteCarlo_impl.hh

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#ifndef CASM_MonteCarlo_impl
#define CASM_MonteCarlo_impl
 
#include "casm/app/ProjectSettings.hh"
#include "casm/casm_io/Log.hh"
#include "casm/clex/ConfigDoF.hh"
#include "casm/clex/Configuration.hh"
#include "casm/clex/PrimClex.hh"
#include "casm/clex/Supercell.hh"
#include "casm/crystallography/Structure.hh"
#include "casm/monte_carlo/MonteCarlo.hh"
#include "casm/monte_carlo/canonical/CanonicalSettings.hh"
#include "casm/monte_carlo/grand_canonical/GrandCanonicalSettings.hh"
 
namespace CASM {
namespace Monte {
 
template <typename MonteTypeSettings>
MonteCarlo::MonteCarlo(const PrimClex &primclex,
                       const MonteTypeSettings &settings, Log &_log)
    : m_settings(settings),
      m_primclex(primclex),
      m_scel(&primclex, settings.simulation_cell_matrix()),
      m_config(m_scel),
      m_configdof(m_config.configdof()),
      m_write_trajectory(settings.write_trajectory()),
      m_log(_log),
      m_debug(m_settings.debug()) {
  settings.samplers(primclex, std::inserter(m_sampler, m_sampler.begin()));
 
  m_must_converge = false;
  for (auto it = m_sampler.cbegin(); it != m_sampler.cend(); ++it) {
    if (it->second->must_converge()) {
      m_must_converge = true;
      break;
    }
  }
}
 
}  // namespace Monte
}  // namespace CASM
 
#endif