Make your own custom Action

In this example, a user can follow the instructions in /feasst/plugin/example/include/action_example.h to make their own custom Action.

In this relatively trivial example, the newly implemented Action forces an Analyze or Modify to write to file.

import sys
import subprocess
import numpy as np
import pandas as pd

def run_fst():
    with open("launch3.txt", "w") as myfile: myfile.write("""
MonteCarlo
Configuration particle_type=fluid:/feasst/particle/lj_new.txt cubic_side_length=8
Potential Model=IdealGas
ThermoParams beta=1 chemical_potential=1
FlatHistogram Macrostate=MacrostateNumParticles width=1 max=4 min=0 Bias=TransitionMatrix min_sweeps=2
TrialTransfer particle_type=fluid
CriteriaUpdater trials_per_update=1e2
Let [write]=trials_per_write=1e2 output_file=action_ex
Energy [write]_en.csv multistate=true
CriteriaWriter [write]_crit.csv
PairDistribution [write]_gr.csv
Run until=complete
ActionExample analyze_name=CriteriaWriter
ActionExample analyze_name=Energy
ActionExample modify_name=PairDistribution""")
    syscode = subprocess.call("../../../build/bin/fst < launch3.txt", shell=True, executable='/bin/bash')
    if syscode > 0: sys.exit(1)

Check that, with “ActionExample analyze_name CriteriaWriter”, the number of sweeps in the writen file is equal to the number of sweeps requested (i.e., 2).

run_fst()
file1 = open('action_ex_crit.csv', 'r')
lines = file1.readlines()
file1.close()
exec('iprm={' + lines[0][1:]+'}', globals())
print(iprm)
assert iprm['num_sweeps'] == 2

# Usage: /home/user/feasst/build/bin/fst < file.txt
FEASST version 0.25.13
MonteCarlo
Configuration cubic_side_length=8 particle_type=fluid:/feasst/particle/lj_new.txt
Potential Model=IdealGas
ThermoParams beta=1 chemical_potential=1
FlatHistogram Bias=TransitionMatrix Macrostate=MacrostateNumParticles max=4 min=0 min_sweeps=2 width=1
TrialTransfer particle_type=fluid
CriteriaUpdater trials_per_update=1e2
Energy multistate=true output_file=action_ex_en.csv trials_per_write=1e2
CriteriaWriter output_file=action_ex_crit.csv trials_per_write=1e2
PairDistribution output_file=action_ex_gr.csv trials_per_write=1e2
Run until=complete
# Initializing random number generator with seed: 1749043512
ActionExample analyze_name=CriteriaWriter
ActionExample analyze_name=Energy
ActionExample modify_name=PairDistribution
{'num_sweeps': 2, 'soft_min': 0, 'soft_max': 4}

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