Criteria¶
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class
Criteria
¶ Determine whether to accept or reject a trial. Stores the total energy based on energy changes from each trial. probability of acceptance.
Subclassed by feasst::AlwaysReject, feasst::CriteriaMayer, feasst::FlatHistogram, feasst::Metropolis
Public Functions
Same as above, but also add a constraint.
Add a constraint.
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bool
is_allowed
(const System &system, const Acceptance &acceptance)¶ Return whether constraints are statisfied.
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virtual bool
is_accepted
(const Acceptance &acceptance_, const System &system, Random *random) = 0¶ Return whether or not the trial attempt should be accepted.
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void
set_current_energy
(const double energy)¶ Return whether or not the last trial attempt was accepted.
Set the current total energy based on energy changes per trial in order to avoid recomputation of the energy of the entire configuration. For example, Metropolis Monte Carlo trials are concerned with the change in energy, and this variable tracks the total from the changes.
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double
current_energy
() const¶ Return the current total energy based on energy changes per trial.
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std::string
status_header
() const¶ Return the header of the status for periodic output.
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std::string
status
() const¶ Return the brief status for periodic output.
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virtual std::string
write
() const¶ Return a human-readable output of all data (not as brief as status).
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virtual bool
is_complete
() const¶ Return true if completion requirements are met.
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virtual int
phase
() const¶ Return the simulation phase index used to differentiate production and initialization, etc.
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virtual void
increment_phase
()¶ Increment the simulation phase.
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virtual void
set_num_iterations
(const int iteration)¶ Set the number of iterations.
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virtual int
state
() const¶ Return the state index for multistate simulations (default: 0).
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virtual int
num_states
() const¶ Return the number of states. (default: 1).
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void
set_expanded_state
(const int state = 0, const int num = 1)¶ Set the expanded state.
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int
expanded_state
() const¶ Return the expanded state.
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int
num_expanded_states
() const¶ Return number of expanded states.
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virtual void
update
()¶ Update.