Markov state models are a statistical tool for analysing molecular simulations which has met with lots of success. The Model class here, encapsulates all functionallity for the calculation of Markov models while hiding unnecessary details under the hood. It uses PyEMMA [1] internally to calculate Markov models.
References
[1]  PyEMMA 2: A Software Package for Estimation, Validation, and Analysis of Markov Models. Martin K. Scherer et al. JCTC 2015. 
htmd.model.
Model
(data=None, file=None)¶Bases: object
Constructor for the Model class.
Parameters:  data (MetricData object) – A MetricData object containing the discretized trajectories 

Example
>>> model = Model(data)
Methods
Attributes
P
¶The transition probability matrix
cktest
()¶Conducts a ChapmanKolmogorow test.
cluster_ofmicro
¶Mapping of microstates to clusters
Numpy array which at index i has the index of the cluster corresponding to microstate i.
copy
()¶Produces a deep copy of the object
Returns:  data – A copy of the current object 

Return type:  Model object 
Examples
>>> model2 = model.copy()
createCoreSetModel
(threshold=0.5)¶Given an MSM this function detects the states belonging to a core set and returns a new model consisting only of these states.
Parameters:  threshold (float) – Membership probability threshold over which microstates belong to the core of a macrostate 

Returns:  A new model object 
Return type:  newmodel 
createState
(microstates=None, indexpairs=None)¶Creates a new state. Works both for new clusters and macrostates.
If creating a new cluster, it just reassigns the given frames to the new cluster. If creating a new macrostate, it removes the given microstates from their previous macrostate, creates a new one and assigns them to it.
Parameters: 

eqDistribution
(plot=True, save=None)¶Obtain and plot the equilibrium probabilities of each macrostate
Parameters:  

Returns:  eq – An array of equilibrium probabilities of the macrostates 
Return type:  ndarray 
Examples
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> model.eqDistribution()
getStates
(states=None, statetype='macro', wrapsel='protein', alignsel='name CA', alignmol=None, samplemode='weighted', numsamples=50, simlist=None)¶Get samples of MSM states in Molecule classes
Parameters: 


Returns:  mols – A list of 
Return type:  ndarray of 
Examples
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> mols = model.getStates()
>>> for m in mols:
>>> m.view()
load
(filename)¶Load a MetricData
object from disk
Parameters:  filename (str) – Path to the saved MetricData object 

Examples
>>> model = Model()
>>> model.load('./model.dat')
macro_ofcluster
¶Mapping of clusters to microstates
Numpy array which at index i has the index of the macrostate corresponding to cluster i. Clusters which were not connected and thus are not in the model have a macrostate value of 1.
macro_ofmicro
¶Mapping of microstates to macrostates
Numpy array which at index i has the index of the macrostate corresponding to microstate i.
macronum
¶Number of macrostates
markovModel
(lag, macronum, units='frames', sparse=False, hmm=False)¶Build a Markov model at a given lag time and calculate metastable states
Parameters: 


Examples
>>> model = Model(data)
>>> model.markovModel(150, 4) # 150 frames lag, 4 macrostates
maxConnectedLag
(lags)¶Heuristic for getting the lagtime before a timescale drops.
It calculates the last lagtime before a drop occurs in the first implied timescale due to disconnected states. If the top timescale is closer to the second top timescale at the previous lagtime than to itself at the previous lagtime it means that a drop occured. The lagtime before the drop is returned.
Parameters:  lags (np.ndarray or list) – A list of lag times for which to calculate the implied timescales 

Returns:  ml – The maximum lagtime before a drop occurs in the top timescale 
Return type:  int 
Examples
>>> model = Model(data)
>>> model.maxConnectedLag(list(range(1, 100, 5)))
micro_ofcluster
¶Mapping of clusters to microstates
Numpy array which at index i has the index of the microstate corresponding to cluster i. Clusters which were not connected and thus are not in the model have a microstate value of 1.
micronum
¶Number of microstates
plotFES
(dimX, dimY, temperature, states=False, s=10, cmap=None, fescmap=None, statescmap=None, plot=True, save=None, data=None)¶Plots the free energy surface on any given two dimensions. Can also plot positions of states on top.
Parameters: 


Examples
>>> import matplotlib as plt
>>> model.plotFES(0, 1, 300)
>>> model.plotFES(2, 3, 300, data=otherdata, states=True, fescmap=plt.cm.gray)
plotTimescales
(lags=None, minlag=None, maxlag=None, numlags=25, units='frames', errors=None, nits=None, results=False, plot=True, save=None, njobs=2)¶Plot the implied timescales of MSMs of various lag times
Parameters: 


Returns: 

Examples
>>> model = Model(data)
>>> model.plotTimescales()
>>> model.plotTimescales(lags=list(range(1,100,5)))
>>> model.plotTimescales(minlag=0.1, maxlag=20, numlags=25, units='ns')
sampleStates
(states=None, frames=20, statetype='macro', replacement=False, samplemode='random', allframes=False)¶Samples frames from a set of states
Parameters: 


Returns: 

Examples
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> model.sampleStates(range(5), [10, 3, 2, 50, 1]) # Sample from all 5 macrostates
>>> model.sampleStates(range(model.micronum), samplesnum, statetype='micro') # Sample from all microstates
save
(filename)¶Save a Model
object to disk
Parameters:  filename (str) – Path of the file in which to save the object 

Examples
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> model.save('./model.dat')
viewStates
(states=None, statetype='macro', protein=None, ligand=None, viewer=None, mols=None, numsamples=50, wrapsel='protein', alignsel='name CA', gui=False, simlist=None)¶Visualize macro/micro/cluster states in VMD
Parameters: 


Examples
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> model.viewStates(protein=True)
>>> model.viewStates(ligand='resname MOL')
htmd.model.
getStateStatistic
(reference, data, states, statetype='macro', weighted=False, method=<function mean>, axis=0, existing=False, target=None)¶Calculates properties of the states.
Calculates properties of data corresponding to states. Can calculate for example the mean distances of atoms in a state, or the standard deviation of the RMSD in a state.
Parameters: 


Returns:  statistic – A list which contains in each element the desired statistic of a specific state specifies in states 
Return type: 
Examples
>>> data = MetricDistance.project(sims, 'protein and name CA', 'resname MOL')
>>> model = Model(data)
>>> model.markovModel(100, 5)
>>> # Get the standard deviation of distances in all macrostates
>>> getStateStatistic(model, data, list(range(5)), method=np.std)
htmd.model.
macroAccumulate
(model, microvalue)¶Accumulate values of macrostates from a microstate array
Parameters: 


Returns:  macrovalue – An array of values corresponding to the macrostates of the model 
Return type:  ndarray 