List of all capabilities
FEASST simulations are conducted by creating a series of classes in a specific order. The first word in each line of a FEASST input text file is the name of a class, followed by pairs of class arguments.
The basic classes are as follows.
Model
computes the potential energy between two sites.
To find all available Models
, look at the subclasses in the documentation for one
or two
body Models.
VisitModel
loops a Model
over all selected particles and sites, or contains a many-body potential such as LongRangeCorrections
or Ewald
.
Potential
contains both Model
and VisitModel
.
Trial
is a MonteCarlo
trial move.
Criteria
determine if the Trial
is accepted or rejected.
FlatHistogram
methods Bias
along a Macrostate
.
Analyze
and Modify
occur every fixed number of Trials
, but an Action
happens only once.
These base classes have all their subclasses listed in their respective documentation.
A FEASST plugin is a collection of related classes. Unnecessary plugins can be removed from the FEASST_PLUGINS variable in /path/to/feasst/CMakeLists.txt. Similarly, plugins can also be added this way. In both cases, FEASST must be reinstalled.
See the example plugin as a template for creating your own class or plugin.
List of plugins
The plugins and classes listed below represent all the publicly available capabilities of FEASST.
- Threads
- Utilities
- Math
- math/include/utils_math
- math/include/constants
- math/include/quadratic_equation
- Minimize
- GoldenSearch
- Solver
- SolverBisection
- SolverBrentDekker
- SolverNewtonRaphson
- Formula
- FormulaPolynomial
- FormulaExponential
- Accumulator
- Position
- Matrix
- Euler
- Random
- RandomMT19937
- RandomModulo
- Table
- Histogram
- Tutorial
- FEASST plugin dependencies
- Configuration
- System
- FEASST plugin dependencies
- API
- SynchronizeData
- Model
- ThermoParams
- EnergyMap
- VisitModelInner
- BondTwoBody
- RigidBond
- BondSquareWell
- BondThreeBody
- AngleSquareWell
- RigidAngle
- BondFourBody
- RigidDihedral
- BondVisitor
- VisitModel
- ModelOneBody
- ModelEmpty
- DontVisitModel
- LongRangeCorrections
- ModelTwoBody
- IdealGas
- ModelTwoBodyFactory
- HardSphere
- ModelThreeBody
- ModelTwoBodyTable
- Cells
- VisitModelCell
- Potential
- PotentialFactory
- System
- VisitModelIntra
- VisitModelIntraMap
- VisitModelBond
- LennardJones
- CutoffOuter
- Monte Carlo
- Tutorial
- FEASST plugin dependencies
- API
- Action
- Run
- Rosenbluth
- Acceptance
- Stepper
- Criteria
- Metropolis
- Constraint
- ConstrainNumParticles
- TrialSelect
- Tunable
- Perturb
- PerturbMove
- PerturbDistance
- PerturbDistanceAngle
- PerturbDihedral
- PerturbRotate
- PerturbTranslate
- PerturbAnywhere
- PerturbRemove
- PerturbAdd
- TrialStage
- PerturbVolume
- TrialSelectBond
- TrialSelectAngle
- TrialSelectDihedral
- TrialSelectAll
- TrialSelectParticle
- TrialCompute
- TrialComputeMove
- TrialComputeTranslate
- TrialComputeVolume
- Trial
- TrialVolume
- TrialMove
- TrialRotate
- TrialAdd
- TrialFactory
- SeekNumParticles
- TrialTransfer
- Analyze
- AnalyzeFactory
- Modify
- ModifyFactory
- MonteCarlo
- TrialComputeAdd
- TrialComputeRemove
- TrialRemove
- TrialTranslate
- Models
- Steppers
- Volume
- CheckPhysicality
- ProfileTrials
- DensityProfile
- Movie
- CPUTime
- MeanSquaredDisplacement
- NumParticles
- Check
- AnalyzeData
- Chirality2D
- WallClockLimit
- Energy
- ExtensiveMoments
- CriteriaWriter
- Log
- Density
- Scattering
- LogAndMovie
- CheckProperties
- CriteriaUpdater
- SeekModify
- IncrementPhase
- WrapParticles
- ReadConfigFromFile
- PairDistributionInner
- Tune
- CheckEnergy
- Tutorial
- FEASST plugin dependencies
- Flat histogram
- Tutorial
- Ideal gas equation of state using grand canonical ensemble transition-matrix Monte Carlo
- Grand canonical ensemble transition-matrix Monte Carlo
- Analysis of a one-phase (supercritical) simulation
- Analysis of a two-phase (phase separated) simulation
- Grand Canonical Flat Histogram Simulation of Lennard-Jones
- Grand Canonical Flat Histogram Simulation of SPC/E
- Grand Canonical Flat Histogram Simulation of RPM
- Grand Canonical Flat Histogram Simulation of Hard Spheres.
- Grand Canonical Flat Histogram Simulation of Patchy Trimers
- Grand Canonical Flat Histogram Simulation of Kern-Frenkel Patches
- Grand Canonical Flat Histogram Simulation at low temperature
- Grand Canonical Flat Histogram Simulation of TraPPE alkanes
- Efficiency of 1 or 2 bin Grand Canonical Flat Histogram Simulations
- FEASST plugin dependencies
- API
- Tutorial
- Patch
- Mayer
- MayerSampling
- Tutorial
- Second virial coefficient calculation of a Trimer using Mayer-Sampling
- Second virial coefficient calculation of TraPPE ethane using Mayer-Sampling
- Second virial coefficient calculation of a Kern-Frenkel patch using Mayer-Sampling
- Virial coefficients of all-atom mAb domains.
- Virial coefficients of 7-bead coarse-grained mAb model.
- FEASST plugin dependencies
- XTC
- Chain
- SelectPerturbed
- SelectSiteOfType
- PerturbConnector
- PerturbDistanceAngleConnector
- PerturbBranch
- PerturbReptate
- PerturbToAnchor
- PerturbPositionSwap
- PerturbParticlePivot
- PerturbCrankshaftSmall
- PerturbPivot
- PerturbCrankshaft
- PerturbLibrary
- PerturbSiteType
- SelectTwoSites
- SelectSegment
- SelectEndSegment
- SelectReptate
- SelectCrankshaftSmall
- SelectBranch
- TrialGrowLinear
- TrialSwapSites
- TrialReptate
- TrialCrankshaftSmall
- TrialCrankshaft
- TrialParticlePivot
- AnalyzeBonds
- RadiusOfGyration
- EndToEndDistance
- TrialGrow
- TrialPivot
- SelectParticlePivot
- Tutorial
- FEASST plugin dependencies
- Shape
- Confinement
- Charge
- Optimized Lennard-Jones
- Cluster
- Monte Carlo with rigid cluster moves
- FEASST plugin dependencies
- API
- EnergyMapAll
- EnergyMapAllCriteria
- EnergyMapNeighbor
- EnergyMapNeighborCriteria
- PerturbPointReflect
- PerturbRotateCOM
- PerturbMoveAVB
- PerturbAddAVB
- SelectCluster
- SelectParticleAVBDivalent
- SelectParticleAVB
- ComputeAVB4
- ComputeAVB2
- TrialAVB4
- TrialAddAVB
- TrialAddAVBDivalent
- TrialTranslateCluster
- TrialAVB2Half
- AnalyzeCluster
- ComputeRemoveAVBDivalent
- ComputeGCA
- ComputeAddAVBDivalent
- ComputeRemoveAVB
- ComputeAddAVB
- ComputeMoveCluster
- Expanded Grand Canonical Ensemble
- Morph
- Beta expanded
- Prefetch
- Aniso
- Modify FEASST
- FFTW
- NetCDF