Text Interface
The syntax of a FEASST text input file is follows. Each line begins with the name of a class in FEASST, listed below. The class name is then proceeded by space-separated pairs of argument names and values. Minor version changes support the same text files, but major version changes do not. For example, all text files for version v0.23.0 should also work with v0.23.1, but may not work with v0.24.0. For updating to a newer version, see the change log below.
Random Number Generators
These are the number generators available for use.
Configuration
These classes describe the identity of the particles, their positions and the spatial domain in which they reside.
Nonbonded Isotropic Models
These classes include pair-wise (two-body) isotropic interactions models.
Nonbonded Potentials
These classes include various ways that interactions may be computed over a Selection or the entire Configuration.
Nonbonded Anisotropic Models
These classes include anisotropic interactions.
Long-Range Electrostatics
These classes include Ewald and long-range electrostatics.
Neighbor Lists
These classes store neighbors and their interaction energies.
One-Body Potentials
These classes include zero- and one-body interactions.
Bonded Interactions
The following bonded interactions are typically specified in fstprt files (see Particle files and units):
Thermodynamic Parameters
Acceptance Criteria
These classes determine if a MonteCarlo Trial is accepted or rejected.
Constraints
These classes impose Constraints on the acceptance Criteria.
Monte Carlo Trials
These classes add Trials.
- TrialTranslate
- TrialParticlePivot
- TrialTransfer
- TrialGrow
- TrialAdd
- TrialRemove
- TrialVolume
- TrialBeta
- TrialCrankshaft
- TrialCrankshaftSmall
- TrialPivot
- TrialSwapSites
- TrialAddMultiple
- TrialRemoveMultiple
- TrialTransferMultiple
- TrialAVB2
- TrialAVB4
- TrialRigidCluster
- TrialTranslateCluster
- TrialRotateCluster
- TrialTransferAVB
- TrialAddAVB
- TrialRemoveAVB
- TrialTransferAVBDivalent
- TrialAddAVBDivalent
- TrialRemoveAVBDivalent
- TrialMorph
Analyze
Analyze update/write every fixed number of trials, and do not change the simulation.
Modify
Modify update/write every fixed number of trials, but may change the simulation.
Actions
Action s happen once.
Flat Histogram
FlatHistogram simulations Bias along a 1-dimensional Macrostate.
Gibbs Ensemble
Simulate multiple Configuration s and transfer particles and/or volume between them.
Change Log
Below is a list of all notable changes made to the text interface which will likely lead to the errors if older text interface scripts use the newer version. Renamed arguments are shown as Class::old_argument->new_argument.
v0.25.3 to v0.25.4
PressureFromTestVolume->GhostTrialVolume
v0.24.6 to v0.25.0
Mie::n,m arguments replaced with mie_lambda_r,mie_lambda_a “Site Properties”
TablePotential base class VisitModel->Model
Trial::weight_per_number->weight_per_number_fraction
v0.23.1 to v0.24.0
Stepper::file_name->output_file
WriteModelParams::file_name->output_file
Checkpoint::file_name->checkpoint_file
GhostTrialGrow::trial_grow_file->grow_file
TrialGrowFile::file_name->grow_file
ReadConfigFromFile::file_name->input_file
ShapeFile::file_name->shape_file
ModelTableCart3DIntegr::file_name->table_file
ModelTableCart3DIntegr::shape_file_name->shape_file
The information available above is pruned from the C++ Interface documentation, with only the class arguments and no member functions. Therefore the C++ Interface documentation represents all capabilities of FEASST, many of which are hidden from text users for various reasons (e.g., because the classes may be used only internally, in development, buggy, deprecated or debugging tools).