Run
-
class Run : public feasst::Action
Perform a number of trials.
Public Functions
-
Run(argtype args = argtype())
The following arguments are completed in the order listed.
args:
num_trials: run this many trials (default: -1. e.g., None)
until_num_particles: run until this many particles (default: -1. e.g., None)
configuration_index: configuration for until_num_particles (default: 0).
particle_type: type of particle to count. If -1, all particles (default: -1).
for_hours: run for this many CPU hours (default: -1 e.g., None).
until_criteria_complete: run until Criteria is complete (default: false)
-
Run(argtype args = argtype())
-
class RemoveTrial : public feasst::Action
Remove a Trial.
Public Functions
-
RemoveTrial(argtype args = argtype())
args:
index: index of trial to remove, in order of trials added. If -1, do nothing. (default: -1).
name: remove first trial with this class name, if not empty. (default: empty).
all: remove all trials (default: false)
name_contains: remove all trials with this in the class name, if not empty (default: empty). Similar to the name that appears in Log, if the class_name is Trial, use the description instead (e.g., TrialGrowadd in TrialGrow).
-
RemoveTrial(argtype args = argtype())
-
class WriteCheckpoint : public feasst::Action
Write a Checkpoint.
-
class ConvertToRefPotential : public feasst::Action
Make a new reference potential based on an existing potential.
Public Functions
-
ConvertToRefPotential(argtype args = argtype())
args:
potential_index: index of the full potential to copy as a template (default: 0).
cutoff: set cutoff of all site_types to this value. Ignore if -1 (default: -1).
use_cell: use VisitModelCell with cutoff as min_length (default: false).
-
ConvertToRefPotential(argtype args = argtype())
-
class RefPotential : public feasst::Action
Add a reference potential. Unlike Potential, multiple RefPotential can use the same reference_index, which is 0 by default (see args).
-
class WriteModelParams : public feasst::Action
Write ModelParams to file.
Public Functions
-
WriteModelParams(argtype args = argtype())
args:
file_name: name of file to write.
potential_index: index of potential. If -1, use Configuration (default: -1)
reference_index: index of reference potential (default: -1).
-
WriteModelParams(argtype args = argtype())