tools package¶

Submodules¶

tools.ambertools module¶

Routines that wrap AmberTools programs

This module defines two public functions: run_antechamber run_parmchk

Can be executed from the command line as a stand-alone program

tools.ambertools.run_antechamber(lig, charge, resnam=None)¶

Wrapper for antechamber with default parameters and AM1-BCC charges

Parameters:

lig : PDBFile or string

the ligand to run Antechamber on

charge : int

the net charge of the ligand

resnam : string, optional

the residue name of the ligand

Returns:

string

the filename of the created prepi file

tools.ambertools.run_parmchk(lig)¶

Wrapper for parmcheck with default parameters

Parameters:

lig : PDBFile or string

the ligand to run Parmcheck on

Returns:

string

the filename of the created frcmod file

tools.build_template module¶

Routines to build a ProtoMS template file

The module defines a two public function build_template make_zmat

Can be executed from the command line as a stand-alone program

class tools.build_template.PrepiAtom¶

Class to encapsulate an atom in an Amber prepi file and its connectivity

Attributes

atype	(string) the atom type
bondidx	(int) the index of the atom this atom is bonded to in the prepi z-matrix
bonds	(list) names of all atoms this atom is bonded to
charge	(float) the charge
index	(int) the serial number in the prepi file
is_on_loop	(dictionary) a flag for each atom in bonds indicating if the bond is part of a loop
loop_closure	(dictionary) a flag for each atom in bonds indicating if the bond was part of a loop statement in the prepi file
name	(string) the atom name
traversed	(dictionary) a flag for each atom in bonds indicating if the bond has been traversed
zmat	(list) atom names of the atoms defined to this atom in the z-matrix

Methods

`add_bond`(atomname[, loop_closure])	Add a bond to this atom
`backward_bond`(exclude, defined)	Find an atom, bonded to this atom that has
`improper_dihedral`(exclude, defined)	Look for the definition of an improper dihedral:
`next_bond`(defined[, update])	Find an atom, bonded to this atom that
`read`(record, atomlist)	Read a line from an Amber prepi-file
`sort_bonds`(metric)	Sort the bonds based on some metric

add_bond(atomname, loop_closure=False)¶: Add a bond to this atom

backward_bond(exclude, defined)¶: Find an atom, bonded to this atom that has already been defined but is not in the list of excluded atoms

improper_dihedral(exclude, defined)¶: Look for the definition of an improper dihedral: see if at least two bonds to this atom has been defined, excluding the bond in the exclude list

next_bond(defined, update=True)¶: Find an atom, bonded to this atom that has not been defined and where the bond has not been traversed

read(record, atomlist)¶: Read a line from an Amber prepi-file

sort_bonds(metric)¶: Sort the bonds based on some metric

tools.build_template.build_template(temfile, prepifile, translate=0.25, rotate=5, zmatfile=None, frcmodfile=None, resname='UNK')¶

Build a ProtoMS template file

Parameters:

temfile : string

the filename to save the template file to

prepifile : string

the filename of the Amber prepi file (prep-file with z-matrix)

translate : float, optional

the translational displacement

rotate : float, optional

the rotational displacement

zmatfile : string, optional

the filename of a zmat, if None it is created

frcmodfile : string, optional

the filename of an Amber frcmod file with additional parameters

resname : string, optional

the name of solute

Returns:

TemplateFile

the created template file

tools.build_template.make_zmat(prepifile)¶

Make a ProtoMS z-matrix for a solute

Parameters:

prepifile : string

the filename of the Amber prepi file (prep-file with z-matrix)

Returns:

atoms : dictionary

created PrepiAtom objects

all_zmat : list

a list of atoms with their z-matrix atoms

tools.calc_bar module¶

Program to do BAR

This module defines a single public function: bar

Can be executed from the command line as a stand-alone program

tools.calc_bar.bar(path, res_tem, skip, maxread, RT, verbose, nboots=10)¶

Do Bennet Acceptance Ratio for a set of ProtoMS output files

Parameters:

path : string

directory where all lambda folders are

res_tem : string

prefix of result files

skip : int

number of snapshots to skip

maxread : int

maximum number of snapshots to read

RT : float

the thermal temperature

verbose : dictionary of booleans

tune the output to standard output

nboots : int, optional

the number of bootstrap samples

Returns:

numpy array

the lambda values

numpy array

the free energy for each lambda

numpy array

the standard error of the free energy for each lambda

tools.calc_clusters module¶

Routines to cluster molecules from simulations.

Can be executed from the command line as a stand-alone program

tools.calc_clusters.cluster_coords(confs, clustmethod='average', cutoff=2.0)¶

Clusters the supplied conformations in a hierarchical fasion

Parameters:

conformations : Numpy array

Array of the coordinates of the different conformations

method : String

the hierarchical clustering method

cutoff : Float

the RMSD cutoff that specifies whether conformations are in the same cluster.

Returns:

NumpyArray

the coordinates of the cluster representatives

NumpyArray

the coordinates of the cluster centroids

tools.calc_clusters.get_coords(pdbfiles, molname, atomname)¶

Finds the coordinates of a specified molecule name or a named atom from supplied PDB files.

Parameters:

pdbfiles : PDBSet

the PDB files

residue : string

the residue to extract

atom : string

the name of the atom to extract (optional)

Returns:

NumpyArray of coordinates

the x,y,z coordinates of the specified molecule or atom

Integer

the number of molecules or atoms matching the names.

tools.calc_density module¶

Routine to calculate a density from a set of PDB files

This module defines a these public functions: calc_density writeDX

Can be executed from the command line as a stand-alone program

tools.calc_density.calc_density(pdbfiles, molname, atomname, padding=2.0, extent=1.0, spacing=0.5, norm=None, smoothing='sphere')¶

Calculate the density from a set of PDB files

Parameters:

pdbfiles : PDBSet

the PDB files

residue : string

the residue to extract

atom : string

the name of the atom to make a density from

padding : float, optional

extra space to add to the minimum extent

extent : float, optional

the extent of the smoothing

spacing : float, optional

the spacing of the grid

norm : int, optional

number to normalize the density by

smoothing : string, optional

kind of smoothing, can be either sphere or gauss

Returns:

NumpyArray of integers

the number of atom extracted from each PDB structure

NumpyArray

the 3D density

dictionary

grid properties, keys = spacing, min, and max

tools.calc_density.writeDX(grid, origin, spacing, filename)¶

Write the grid to file in DX-format

Parameters:

grid : Numpy array

the 3D grid

origin : NumpyArray

the bottom-left coordinate of the grid

spacing : float

the grid spacing

filename : string

the name of the DX file

tools.calc_dg module¶

Program to calculate free energies using TI, BAR and MBAR

tools.calc_gcsingle module¶

Program to analyze GCMC simulations

tools.calc_replicapath module¶

Program to analyze and plot replica paths

This module defines the following public functions: replica_path

Can be executed from the command line as a stand-alone program

tools.calc_replicapath.replica_path(filenames, evalthis, replicakind='lambda')¶

Extract replica path from a set of results files

Parameters:

filenames : list of strings

the files to read

evalthis : list

labels to evaluate the paths on, all files are read but paths are only made for the replicas with these labels

replicakind : string

the type of replica, at the moment only lambda is allowed

Returns:

numpy array

the labeled replica path

list

list of the labels for all input files

tools.calc_rmsd module¶

Routine to calculate the RMSD of the center of a ligand

This module defines a these public functions: calc_rmsd

Can be executed from the command line as a stand-alone program

tools.calc_rmsd.calc_rmsd(ref, structures, resname, atomname=None)¶

Calculate RMSD of ligand centre or a specific atom

Parameters:

ref : PDBFile object

the reference structure

structures : PDBSet object

the trajectory to analyze

resname : string

the residue name of the ligand to analyze

atomname : string, optional

the atom name to analyze, if not set will analyze geometric centre

Returns:

float :

the RMSD in Angstroms

tools.calc_series module¶

Program to analyze and plot data series

This module defines the following public functions: find_equilibration stats_inefficiency maximize_samples running moving parse_series parse_files plot_series write_series

Can be executed from the command line as a stand-alone program

tools.calc_series.find_equilibration(x, y, atleast=50, threshold=0.05, nperm=0)¶

Find the equilibration time of a data series

Parameters:

x : Numpy array

the x data

y : Numpy array

the y data

atleast : int, optional

this is the smallest number of snapshots considered to be production

threshold : float, optional

the confidence level

nperm : int, optional

if greater than zero, a permutation test is peformed with nperm synthetic permuations

Returns:

int

the length of the equilibration period

tools.calc_series.maximize_samples(y, atleast=50)¶

Find the minimum of the statistical inefficiency by varying the equlibration period, i.e. maximizing the number of uncorrelated samples

Parameters:

y : Numpy array

the data

atleast : int, optional

this is the smallest number of snapshots considered to be production

Returns:

int

the snapshot at which g is maximum

float

maximum of g

int

the number of uncorrelated samples

tools.calc_series.moving(data, window)¶

Returns a moving/rolling average of the data

Parameters:

data : NumpyArray

the input data, should be 1D

window : int

the window size

Returns:

NumpyArray

the averaged data

tools.calc_series.parse_files(filenames, series, all_results, ys, labels, **kwargs)¶

Parse multiple results file

If a data serie in series can be calculated over multiple input files, the data serie is replaced by some calculation over all input files

Parameters:

filenames : list of strings

the files to parse

series : list of strings

the series selected

all_results : list of SnapshotResults

all the results loaded from all input files, needs to be initialized before calling this routine

ys : list of NumpyArrays

all the series

labels : list of strings

labels for all the data series

**kwargs : dictionary

additional parameters, passed directly to the different parsers

Returns:

bool

whether the series has been modified, i.e. if any parser was found

tools.calc_series.parse_series(series, results)¶

Extract data series and label from a results file based on a label

Parameters:

series : list of string

the series to extract

results : SnapshotResults object

all the results

Returns:

list of NumpyArrays

the data series

list of string

the labels for the series

tools.calc_series.plot_series(ys, yprop, labels, offset, plotkind, outprefix)¶

Plot a series

Parameters:

ys : list of Numpy arrays

the data series

yprop : list of dictionary

statistical properties of the data

labels : list of strings

the labels for the data series

offset : int

the offset of x from 1

plotkind : string

the type of plot to create, can be either sep, sub, single, single_first0 or single_last0

outprefix : string

the prefix of the created png-files

tools.calc_series.running(data)¶

Returns a running average of the data

Value at position i of the returned data is the average of the input data from point zero to point i

Parameters:

data : NumpyArray

the input data, should be 1D

Returns:

NumpyArray

the averaged data

tools.calc_series.stat_inefficiency(y)¶

Calculates the statistical inefficiency, g.

g = 1 + 2*tau, where tau is the autocorrelation time

Parameters:

y : Numpy array

the data

Returns:

float

g, the inefficiency or None if variance is too small

float

neff, the number of samples or None if variance is too small

tools.calc_series.write_series(ys, yprop, labels, offset, filekind, outprefix)¶

Write a series to disc

Parameters:

ys : list of Numpy arrays

the data series

yprop : list of dictionary

statistical properties of the data

labels : list of strings

the labels for the data series

offset : int

the offset of x from 1

filekind : string

the type of file to write, can be either sep or single

outprefix : string

the prefix of the created files

tools.calc_ti module¶

Program to do thermodynamic integration

This module defines a single public function: ti

Can be executed from the command line as a stand-alone program

tools.calc_ti.fit_pmf(lambdas, pmf, orderfit=4, upperfit=5, plotfile='fit.png')¶

Fit the PMF to a polynomial function Parameters ———- lambdas : list

list of lambda values

pmf : list: list of pmf values for each lambda
orderfit : int, optional: the order of the polynomial to fit your pmf to
upperfit : int, optional: the maximum order of the polynomial to fit to
plotfile : string, optional: the name of the file where to plot of the fit

Returns:

numpy array

the coefictients of the fit

tools.calc_ti.ti(path, res_tem, skip, maxread, verbose, numkind, useanalytical)¶

Do thermodynamic integration

Parameters:

path : string

directory where all lambda folders are

res_tem : string

result files

skip : int

number of snapshots to skip

maxread : int

maximum number of snapshots to read

verbose : dictionary of booleans

tune the printing to standard output

numkind : string

the kind of numerical gradient, should be either both, forw, or back

useanalytical : boolean

if to use analytical gradients

Returns:

numpy array

all lambda values

numpy array

gradient for each lambda value

numpy array

standard deviation of the gradient for each lambda value

numpy array

pmf at each lambda value

numpy array

standard deviation of the pmf at each lambda value

tools.clear_gcmcbox module¶

Routine to remove solvent molecules from a GCMC/JAWS-1 simulation box

This module defines a single public function: clear_gcmcbox

Can be executed from the command line as a stand-alone program

tools.clear_gcmcbox.clear_gcmcbox(gcmcbox, waters)¶

Removes solvent molecules from the GCMC/JAWS-1 box as they will not be able to move during the simulation

Parameters:

gcmcbox : string or PDBFile object

the gcmcbox

waters : string or PDBFile object

the water molecule to check

Returns:

int

the number of removed water molecules

PDBFile

the cleared solvation box

tools.convertatomnames module¶

Routines to convert atom names in a PDB-file

This module defines two public functions: read_convfile pdb2pms

Can be executed from the command line as a stand-alone program

tools.convertatomnames.pdb2pms(pdb_in, forcefield, conversion_file)¶

Convert atom names to ProtoMS standard

The protein object is not modified by this routine, but the Residue and Atom objects are.

Parameters:

pdb_in : PDBFile

the pdb file to modify inline

forcefield : string

the style of the input PDB-file

conversion_file :

a file with conversion rules

Returns:

a PDBFile instance with ProtoMS names

tools.convertatomnames.read_convfile(file=None, inmode=None, outmode=None)¶

Reads a conversion file into a dictionary

Parameters:

file : string

the filename of the conversion file

inmode : string

the style of the input PDB-file

outmode : string

the style of the output PDB-file

Returns:

a dictionary of the conversion

Raises:

ValueError

if any of the parameters are none

tools.convertwater module¶

Routines to convert water molecules to water models from a PDB file.

This module defines a single public function convertwater

Can be executed from the command line as a stand-alone program

tools.convertwater.alignhydrogens(watcoords, template, tol=0.05)¶

Rotates a template water molecule such that it has the same orientation as a reference water molecule. Useful for converting between different water models in cases when one wishes to retain the same orientations of hydrogens. It assumes that both the template and the reference water have maching oxygen locations.

Parameters:

watcoords : numpy array

the coordinates of the water molecule that will be aligned to. The first row must be the x,y,z coordinates of the oxygen atom. Hydrogens must be present in the proceeding two rows

template : numpy array

the template water molecule whose hydrogens will be aligned to match that of watcoords. Does not have to be same water model (e.g. tip4p versus spc) as watcoords.

tol : float

the tolerance level for the BFGS solver. At a tolerance level of 0.1, orientating 1000 water molecules takes about 10s. With a lower tolerance, alignment is more accurate, but can take up to 17s per 1000 waters.

Returns:

numpy array

the rotated set of water coordinates.

tools.convertwater.convertwater(pdb_in, watermodel, ignorH=False, watresname=None)¶

Converts water in a pdb object to ideal water geometries of an input model

The protein object is not modified by this routine, but the Residue and Atom objects are.

Parameters:

pdb_in : PDBFile

the PDB object containing the water molecules that will be converted

watermodel : string

the name of the water model that will be used in the transformtation, e.g. tip4p, t3p.

ignorH : bool

whether to ignore hydrogens in the input water.

Returns:

PDBFile

a pdb file whose solvent elements have the geometry of the desired solvent model

tools.convertwater.rotatesolute(solutecoords, alpha, beta, gamma)¶

Rotates a molecule about the centre of geometry (the mean of x,y,z of each atom in the molecule).

Parameters:

solutecoords : numpy array

the coordinates of the molecule.

alpha : float or integer

the angle (in radians) by which rotation is performed about the x-axis.

beta : float or integer

the angle (in radians) by which rotation is performed about the y-axis.

gamma : float or integer

the angle (in radians) by which rotation is performed about the z-axis.

Returns:

numpy array

the rotated set of molecule coordinates.

tools.convertwater.rotatewat(watcoords, alpha, beta, gamma)¶

Rotates a water molecule about the oxygen atom, which is assumed to be the first element in the coordinate array.

Parameters:

watcoords : numpy array

the coordinates of the water molecule. The first row must be the x,y,z coordinates of the oxygen atom. Hydrogens must be present in the proceeding two rows

alpha : float or integer

the angle (in radians) by which rotation is performed about the x-axis.

beta : float or integer

the angle (in radians) by which rotation is performed about the y-axis.

gamma : float or integer

the angle (in radians) by which rotation is performed about the z-axis.

Returns:

numpy array

the rotated set of water coordinates.

tools.convertwater.rotmat_x(alpha)¶

3D rotation matrix for rotations about x-axis.

Parameters:

alpha : float or integer

the angle (in radians) by which rotation is performed about the x-axis.

Returns:

numpy array

the rotation matrix for the desired angle.

tools.convertwater.rotmat_y(beta)¶

3D rotation matrix for rotations about x-axis.

Parameters:

beta : float or integer

the angle (in radians) by which rotation is performed about the y-axis.

Returns:

numpy array

the rotation matrix for the desired angle.

tools.convertwater.rotmat_z(gamma)¶

3D rotation matrix for rotations about x-axis.

Parameters:

gamma : float or integer

the angle (in radians) by which rotation is performed about the z-axis.

Returns:

numpy array

the rotation matrix for the desired angle.

tools.distribute_waters module¶

Program to generate a set of n molecules contained within given box dimenstions or to redistribute molecules given in a pdb object or file within the given box dimensions

This program takes the box dimensions as a list of strings convertible to floats, in the following order :

origin in x | origin in y | origin in z | length in x | length in y | length in z

And either the number of molecules as a string convertible to integer, or the pdb, which can be provided as a string with the name of the file, or an object.

It produces a pdb file with the randomly distributed molecules with their oxigen atoms within the box limits.

Initially thought to generate JAWS or GCMC molecules

Can be executed from the command line as a stand-alone program

tools.distribute_waters.create_res(atnames=['O00'], resname='sol', positions=[array([ 0., 0., 0.])], resind=1)¶

Create a residue object

Parameters:

atnames : list of strings

a list containing the names of all the atoms in the residue

resname : string

the name of the residue

positions : list of numpy arrays

a list with the positions of all the atoms in the residue

Returns:

Residue object

the residue built with the given atoms

tools.distribute_waters.distribute_particles(box, particles, watermodel='t4p', resname='WAT', partnumb=None)¶

Randomly distribute molecules in a box

Parameters:

box : a list or dictionary

the origin and lenght of the box where the molecules will be placed

particles : string or PDB object

the number of waters to include in the box or the pdb object or filename with the molecules to include in the box

watermodel : string, optional

(only used when particles is a number) either “t4p” or “t3p” the water model for the generated waters

partnumb : string,optional

(only used when particles is a file) the number of particles. If not specified it is set to be as many as there are in the file

Returns:

pdb object

the pdb object with the molecules distributed randomly in the box

tools.divide_pdb module¶

Program to split a multi pdb file into individual files

This program divides a multi pdb file in individual files. The individual pdbs must be separated by a line starting with END.

Initially thought to divide the multi-snapshot pdb file produced as ProtoMS output into individual snapshot pdb files. Required for an easy visualization of GCMC and JAWS stage 1 results.

Can be executed from the command line as a stand-alone program

tools.divide_pdb.divide_print(common, prefix)¶

Divide a pdb file in individual pdbfiles. Division is controled by lines starting with END

Parameters:

common : string

the name of the initial pdb file

prefix : string

the prefix for output pdb files

tools.generate_input module¶

Classes and routines to make ProtoMS command files

This module defines a single public function generate_input

and the following public classes: ProtoMSSimulation ProteinLigandSimulation Equilibration Sampling DualTopology

Can be executed from the command line as a stand-alone program

class tools.generate_input.DualTopology(protein='protein.pdb', solutes=['solute1.pdb', 'solute2.pdb'], solvent='water.pdb', templates=['solute1.tem', 'solute2.tem'], nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0, lambdaval=None, outfolder='out', restrained=[])¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for a dual-topology protein-ligand simulation Generates input for proteins, solutes and solvent write dual-toplogy parameters, lambda-replica exchange, dump results, pdb and restart files equilibrate and production run

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.Equilibration(protein='protein.pdb', solutes=['solute.pdb'], solvent='water.pdb', templates=['solute.tem'], outfolder='', nsteps=100000.0, pdbfile='equilibrated.pdb')¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for equilibration of a protein-ligand system Generates input for proteins, solutes and solvent and write an equilibration and a pdb chunk

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.GCMC(protein='protein.pdb', solutes=, []solvent='water.pdb', templates=, []gcmcwater='gcmc_water.pdb', gcmcbox=None, nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0, adamval=None, outfolder='out_gcmc')¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for a GCMC simulation Generates input for proteins, solutes and solvent write GCMC parameters dump results, pdb and restart files equilibrate and production run

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.Jaws1(protein='protein.pdb', solutes=, []solvent='water.pdb', templates=, []outfolder='', jawswater='jaws_water.pdb', jawsbox=None, nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0)¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for a JAWS-1 simulation Generates input for proteins, solutes and solvent write JAWS-1 parameters dump results, pdb and restart files equilibrate and production run

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.Jaws2(protein='protein.pdb', solutes=, []solvent='water.pdb', templates=, []outfolder='', jawswater='jaws_water.pdb', jbias=6.5, nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0)¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for a JAWS-2 simulation Generates input for proteins, solutes and solvent write JAWS-2 parameters dump results, pdb and restart files equilibrate and production run

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.ProteinLigandSimulation(protein='protein.pdb', solutes=['solute.pdb'], solvent='water.pdb', templates=['solute.tem'], outfolder=None)¶

Bases: tools.generate_input.ProtoMSSimulation

This a generic command file for a protein-ligand simulation Generates input for proteins, solutes and solvent but does not write any chunks

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.ProtoMSSimulation(filename=None)¶

This is a ProtoMS command file object.This object holds all of the information about the simulation and can either run the simulation with this information, or can write this information to a command file.

Attributes

lines :

list of strings all the lines of the ProtoMS command file

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

clear()¶: Clear the simulation description

readCommandFile(filename)¶

Read in a simulation from a command file

Parameters:

filename : string

the filename of the command file to read from disc

run(exe, cmdfile=None)¶

Run this simulation

Parameters:

exe : string

the filename of the executable

cmdfile : string, optional

the filename of the command file

setChunk(chunk)¶

This adds the simulation chunk to ‘chunk’.

Parameters:

chunk : string

the chunk to be executed, including parameters

setDump(dump, freq)¶

This adds the simulation dump to ‘dump’ with frequnecy freq

Parameters:

dump : string

the dump to be executed, including parameters

freq : int

the dump frequency

setForceField(filename)¶

Set the filename for parfile

Parameters:

filename : string

the filename of the force field file

setParameter(parameter, value)¶

Set the parameter to value

Parameters:

parameter : string

the name of the parameter

value : string

the value of the parameter

setProtein(n, filename)¶

Set the filename for proteinN. It then returns n+1

Parameters:

n : int

the protein serial number

filename : string

the filename of the protein pdb file

Returns:

int

n + 1

setSolute(n, filename)¶

Set the filename for soluteN. It then returns n+1

Parameters:

n : int

the solute serial number

filename : string

the filename of the solute pdb file

Returns:

int

n + 1

setSolvent(n, filename)¶

Set the filename for solventN. It then returns n+1

Parameters:

n : int

the solvent serial number

filename : string

the filename of the solvent pdb file

Returns:

int

n + 1

setStream(stream, filename)¶

Set the direction of the output stream to a filename

Parameters:

stream : string

the name of the stream

filename : string

the filename to direct the stream to

writeCommandFile(filename)¶

Write the contents of this simulation object to disc

Parameters:

filename : string

the filename to write the commands to

class tools.generate_input.Sampling(protein='protein.pdb', solutes=['solute.pdb'], solvent='water.pdb', templates=['solute.tem'], outfolder='', nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0, outprefix='')¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for MC sampling of a protein-ligand system Generates input for proteins, solutes and solvent and write chunks for equilibration and simulation, as well as dumps

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

class tools.generate_input.SingleTopology(protein='protein.pdb', solutes=['solute1.pdb'], solvent='water.pdb', templates=['solute.tem'], nequil=5000000.0, nprod=40000000.0, dumpfreq=100000.0, lambdaval=None, outfolder='out', restrained=[])¶

Bases: tools.generate_input.ProteinLigandSimulation

This a command file for a single-topology protein-ligand simulation Generates input for proteins, solutes and solvent write lambda-replica exchange, dump results, pdb and restart files equilibrate and production run

Methods

`clear`()	Clear the simulation description
`readCommandFile`(filename)	Read in a simulation from a command file
`run`(exe[, cmdfile])	Run this simulation
`setChunk`(chunk)	This adds the simulation chunk to ‘chunk’.
`setDump`(dump, freq)	This adds the simulation dump to ‘dump’ with frequnecy freq
`setForceField`(filename)	Set the filename for parfile
`setParameter`(parameter, value)	Set the parameter to value
`setProtein`(n, filename)	Set the filename for proteinN.
`setSolute`(n, filename)	Set the filename for soluteN.
`setSolvent`(n, filename)	Set the filename for solventN.
`setStream`(stream, filename)	Set the direction of the output stream to a filename
`writeCommandFile`(filename)	Write the contents of this simulation object to disc

tools.generate_input.generate_input(protein, ligands, templates, protein_water, ligand_water, settings)¶

Generates ProtoMS command files

If protein is a valid filename a protein(-ligand) simulation is setup, and if ligands contains at least one valid filename a ligand simulation is setup.

Parameters:

protein : string

the filename of a protein pdb file

ligands : list of strings

filenames of solute pdb files

templates : list of strings

filenames of template files to be included

protein_water : string

the filename of a solvent pdb file for the protein

ligand_water : string

the filename of a solvent pdb file for the ligands

settings : Namespace object (from argparse)

additional settings

Returns:

free_cmd : ProtoMSSimulation

the command file for the ligand simulation

bnd_cmd : ProtoMSSimulation

the command file for the protein simulation

gas_cmd : ProtoMSSimulation

the command file for the gas simulation

tools.make_dummy module¶

Routine to make a dummy PDB structure for a solute

This module defines a single public function: make_dummy

Can be executed from the command line as a stand-alone program

tools.make_dummy.make_dummy(pdbfile)¶

Make a dummy PDB structure to match a molecule

It will place the dummy at the centre of the molecule

Parameters:

pdbfile : string or PDBFile

the pdb structure of the molecule

Returns:

PDBFile instance

the dummy structure

tools.make_gcmcbox module¶

Routine to make a GCMC/JAWS-1 simulation box from a ligand

This module defines a single public function: make_gcmcbox

Can be executed from the command line as a stand-alone program

tools.make_gcmcbox.make_gcmcbox(pdb, filename, padding=2.0)¶

Make a GCMC/JAWS-1 simulation box around a PDB-structure

Parameters:

pdb : PDBFile object

the PDB structure

filename : string

the name of the output file

padding : float, optional

the amount of extra space around the ligand to add

tools.make_single module¶

Routines to make ProtoMS single topology template

This module defines these public function make_single write_map summarize

Can be executed from the command line as a stand-alone program

tools.make_single.make_single(tem1, tem2, pdb1, pdb2, mapfile=None)¶

Make single topology templates

Parameters:

tem1 : TemplateFile or string

first template file or its filename

tem2 : TemplateFile or string

second template file or its filename

pdb1 : PDBFile or string

structure template for tem1 or its filename

pdb2 : PDBFile or string

structure template for tem2 or its filename

mapfile : string, optional

filename of map of correspondance

Returns:

TemplateFile

a template file for the electrostatic leg

TemplateFile

a template file for the van der Waals leg

TemplateFile

a template file for a combined transformation

dictionary of strings

the full map of correspondance

Raises:

SetupError

tem2 is larger than tem1

tools.make_single.summarize(eletem, vdwtem, loggfunc)¶

Print single topology parameter summary

Parameters:

eletem : TemplateFile

template for electrostatic perturbation

vdwtem : TemplateFile

template for van der Waals perturbation

loggfunc : logger function

the logger function to use to print the summary

tools.make_single.write_map(cmap, filename)¶

Write a correspondance map to disc

Parameters:

cmap : a dictionary of strings

the map of correspondance

filename : string

the name of the file

tools.merge_templates module¶

Routine to merge a series of ProtoMS template files

This module defines a single public function: merge_templates

Can be executed from the command line as a stand-alone program

tools.merge_templates.merge_templates(templates)¶

Merge a series of ProtoMS template files

Parameters:

templates : list of string

the names of the template file

Returns:

TemplateFile

the merged template file

tools.pms2pymbar module¶

Program to prepare ProtoMS output for pymbar

This module defines two public functions: extract_energies mbar

Can be executed from the command line as a stand-alone program

tools.pms2pymbar.bar(energies, RT)¶

Calculates the BAR free energy using the PyMBAR package

Parameters:

lambdas : numpy array

the lambda values

energies : list of numpy array

the energy values at each lambda and each snapshot

RT : float

the gas constant multiplied by the absolute temperature

Returns:

float

the free energy

float

the uncertainty in the free energy

tools.pms2pymbar.extract_energies(path, res_tem, skip, maxread)¶

Extract total energies from a number of folders

Parameters:

path : string

the directory to find lambda folders

res_tem : string

the prefix of the results files

skip : int

number of snapshots to ignore

maxread : int

maximum number of snapshots to read

Returns:

list of float

the lambda values

list of numpy array

all total energies

list of strings

the path of the lambda folders

tools.pms2pymbar.mbar(lambdas, energies, RT)¶

Calculates the MBAR free energy using the PyMBAR package

Parameters:

lambdas : numpy array

the lambda values

energies : list of numpy array

the energy values at each lambda and each snapshot

RT : float

the gas constant multiplied by the absolute temperature

Returns:

numpy array

the free energy matrix

numpy array

the uncertainty in the free energy matrix

tools.scoop module¶

Routines to build a protein scoop

This module defines a single public function scoop

Can be executed from the command line as a stand-alone program

tools.scoop.scoop(protein, ligand, innercut=16, outercut=20, flexin='full', flexout='sidechain', terminal='neutralize', excluded=, []added=[])¶

Generates a scoop from protein structure

The protein object is not modified by this routine.

Parameters:

protein : PDBFile

pdb instance for the protein to be scooped

ligand : PDBFile or string

Either pdb instance for ligand to be scooped around, or string giving the name of a file containing 3 floats to act as coords for scoop centre, or a string with three floating point numbers

innercut : float, optional

Maximum distance from ligand defining inner region of the scoop

outercut : float, optional

Maximum distance from ligand defining outer region of the scoop

flexin : string, optional

Gives the degree of flexibility for residues of the inner region Can be ‘rigid’, ‘sidechain’ or ‘flexible’

flexout : string, optional

As flexin but for residues of the outer scoop

terminal : string, optional

Determines what to do with terminal residues Can be ‘keep’, ‘doublekeep’,’neutralize’

excluded : list of int

List of indices for residues to be excluded from scoop

added : list of int

List of indices for residues to be included in outer scoop

Returns:

PDBFile

an object representing the scooped protein

tools.simulationobjects module¶

Useful classes for setup and analysis of ProtoMS simulations. Contain classes to

Read, modify and write structures in PDB format

Store parameter collections

Read and store ProtoMS results files

Read, modify and write ProtoMS template files

class tools.simulationobjects.Atom(index=0, name='?', resname='???', resindex=0, coords=[])¶

Bases: object

Class for holding a PDB atom record

Attributes

index	(integer) the number of the atom in the pdb file
resindex	(integer) the number of the residue in the pdb file
name	(string) the name of the atom
resname	(string) the name of the residue
coords	(NumpyArray) Cartesian coordinates
type	(string) either atom or hetatm
element	(string) the element of the atom

Methods

getElement() Set the element of this atom

getElement()¶: Set the element of this atom

class tools.simulationobjects.AtomSet(record=None)¶

Class to hold a set of atoms and their associated parameter

Attributes

atoms	(list of strings) the atoms in this set
param	(int or ForceFieldParameter) the parameter associated with the atoms

Methods

parse(record) Parse a line from a ProtoMS file

parse(record)¶

Parse a line from a ProtoMS file

Parameters:

record : string

the line to parse from

class tools.simulationobjects.EnergyResults(line=None)¶

Class to hold energy results

Attributes

curr	(float) the energy at the current lambda
back	(float) the energy at the previous lambda
forward	(float) the energy at the next lambda
type	(string) a label

Methods

parse_line(line) Parse energies from the result file

parse_line(line)¶

Parse energies from the result file

Parameters:

line : string

the line to parse

class tools.simulationobjects.ForceFieldParameter(record=None)¶

Class to hold a general parameter set

Attributes

key	(string) a label
index	(integer) a serial number
params	(list) either a list of strings or a list of ForceFieldParameter, containing the actual parameters

Methods

parse(record) Parse a line from a ProtoMS file

parse(record)¶

Parse a line from a ProtoMS file

Parameters:

record : string

the line to parse from

class tools.simulationobjects.MolTemplate¶

Class to hold a ProtoMS template

Attributes

name	(string) the name of the template
type	(string) the kind of template, e.g. solute
translate	(float) the translation displacement
rot	(float) the rotational displacement
atoms	(list of TemplateAtom objects) the atoms in this template
connectivity	(list of TemplateConnectivity objects) the connectivity in this template
variables	(list of string) the variable geometries
atomclass	(TemplateAtom class) the class to create objects of atoms

Methods

`parse_from`(fileobj)	Parse a full template from a file
`write_to`(fileobj)	Write the template to disc
`write_zmat`(filename)	Write the z-matrix of this template to disc

parse_from(fileobj)¶

Parse a full template from a file

Terminates when found another mode or end of file

Parameters:

fileobj : file object

the file to parse from

write_to(fileobj)¶

Write the template to disc

Parameters:

fileobj : file object

the file to write to

write_zmat(filename)¶

Write the z-matrix of this template to disc

Parameters:

filename : string

the name of the file to write to

class tools.simulationobjects.MyArgumentParser(prog=None, usage=None, description=None, epilog=None, version=None, parents=, []formatter_class=<class 'argparse.HelpFormatter'>, prefix_chars='-', fromfile_prefix_chars=None, argument_default=None, conflict_handler='error', add_help=True, add_fullhelp=True)¶

Bases: argparse.ArgumentParser

Extention to ArgumentParser to allow separation of of help in to help for most common options and full help that list all arguments

Methods

`add_argument`(dest, ...[, name, name])
`add_argument_group`(args, *kwargs)
`add_mutually_exclusive_group`(**kwargs)
`add_subparsers`(**kwargs)
`convert_arg_line_to_args`(arg_line)
`error`(message: string)	Prints a usage message incorporating the message to stderr and exits.
`exit`([status, message])
`format_help`([fullhelp])
`format_usage`()
`format_version`()
`get_default`(dest)
`parse_args`([args, namespace])
`parse_known_args`([args, namespace])
`print_fullhelp`([file])
`print_help`([file])
`print_usage`([file])
`print_version`([file])
`register`(registry_name, value, object)
`set_defaults`(**kwargs)

format_help(fullhelp=False)¶

print_fullhelp(file=None)¶

print_help(file=None)¶

class tools.simulationobjects.PDBFile(filename=None)¶

Class for holding the atoms and residues of a PDB file

Attributes

center	(NumPy array) the center of coordinates of all atoms
header	(string) additional lines to print before ATOM records
name	(string) the name of the file
residues	(dictionary of Residue objects) all non-solvent residues
solvents	(dictionary of Residue objects) all solvent residues

Methods

`copy`()	Make a copy of the residues and solvents dictionaries,
`getBox`([atomlist, reslist])	Calculate the smallest box to encompass the atoms
`getCenter`()	Calculate the center of geometry
`read`(filename)	Read a pdb-file from disc
`read_from`(f[, resname])	Read a pdb structure from a fileobject
`write`(filename[, renumber, header, solvents])	Write the PDB file to disc

copy()¶

Make a copy of the residues and solvents dictionaries, not the Residue and Atom objects themselves

Returns:

PDBFile

the newly created instance

getBox(atomlist='all', reslist='all')¶

Calculate the smallest box to encompass the atoms

Parameters:

atomlist = list, optional

the atoms to be taken into acount to get the box

reslist = list, optional

the residues to be taken into acount to get the box

Returns:

dictionary of Numpy arrays

the center, length and origin of the box

getCenter()¶

Calculate the center of geometry

Returns:

NumPy array

the center

read(filename)¶

Read a pdb-file from disc

It will overwrite existing residues and renumber all residues from 1

Parameters:

filename : string

the name of the pdb file

read_from(f, resname=None)¶

Read a pdb structure from a fileobject

Terminates reading when found a record starting with END

Parameters:

f : file object

the object to read from

resname : string, optional

the name of the residue to read, only read this

write(filename, renumber=False, header=None, solvents=True)¶

Write the PDB file to disc

Parameters:

filename : string

the name of the file

renumber : boolean, optional

indicate if residues should be renumbered

header : string, optional

additional lines to print before the atom records

solvents : boolean, optional

if to write the solvents

class tools.simulationobjects.PDBSet¶

Hold a collection of PDBFile objects

Attributes

pdbs	(list of PDBFile objects) the pdb files

Methods

`from_residues`(pdbfile)	Split a PDB file into a set by residue
`read`(filename[, resname])	Read a set of pdb structures from a file
`write`(filenames[, solvents])	Write the set to disc

from_residues(pdbfile)¶

Split a PDB file into a set by residue

Parameters:

pdbfile : PDBFile object

the pdb-file to split

read(filename, resname=None)¶

Read a set of pdb structures from a file

Parameters:

filename : string

the name of the file to read

resname : string, optional

the name of the residue to read, only read this

write(filenames, solvents=True)¶

Write the set to disc

If one filename is given all PDB-files are written to one file

Parameters:

filenames : list of strings

the name of the file(s) to write to

solvents : boolean

if to write the solvents

class tools.simulationobjects.Parameter(index, ats, k, b0)¶

Class to hold a parameter from a ProtoMS template file

Not valid for dihedral parameters but contains sufficient information to check that a parameter exists

Attributes

index	(integer) the serial number of the parameter
ats	(list of string) the name of the atoms associated with the parameter
k	(float) the force constant
b0	(float) the equilibrium value

class tools.simulationobjects.ParameterSet(param_file, ptype)¶

Class to hold a collection of parameters

Attributes

file_name	(string) the name of the file where the parameters originated
params	(list of Parameter objects) the parameters in this collection

Methods

get_params(ats) Find parameters for specific atoms

get_params(ats)¶

Find parameters for specific atoms

Parameters:

ats : list of string

the query atoms

Returns:

Parameter object

the found parameter

class tools.simulationobjects.Residue(name='???', index=0)¶

Bases: object

Class for holding a set of PDB atoms

Attributes

atoms	(list of Atom objects) the atom of this residue
index	(integer) the number of the residue in the pdb file
name	(string) the name of the residue
center	(NumPy array) the center of coordinates of all atoms

Methods

`addAtom`(atom)	Adds an atom to this residue
`getCenter`()	Sets the center of coordinates for this residue
`isAminoacid`()	Checks is the residue name is an aminoacid name

addAtom(atom)¶

Adds an atom to this residue

Parameters:

atom : Atom object

the atom to add

getCenter()¶: Sets the center of coordinates for this residue

isAminoacid()¶: Checks is the residue name is an aminoacid name

class tools.simulationobjects.RestartFile(filename=None)¶

Class to hold the information on a restart file

Attributes

filename	(string) the name of the restart file
nsolutes	(int) the number of solute molecules
ngcsolutes	(int) the number of gcsolute molecules
solutesdic	(dict) the correlation of solute ids with residue names
gcsolutesdic	(dict) the correlation of gcsolutes ids with residue names

Methods

read(filename) Read the restart file from disc

read(filename)¶

Read the restart file from disc

Parameters:

filename : string

the name of the file to read

class tools.simulationobjects.ResultsFile¶

Class to store a collection of results

Attributes

filename	(string) the name of the file
snapshots	(list of SnapshotResult) all the results
series	(SnapshotResult) all the results in a single object

Methods

`make_series`()	Make a snapshot with all the results
`read`(filename[, skip, readmax])	Read results from disc

make_series()¶

Make a snapshot with all the results

This routine creates a special SnapshotResults object, which has the same attributes as the objects in the snapshots list, but rather than storing single floats and integers, this object stores NumpyArrays of all the results

Returns:

SnapshotResults

the created object, also stored in self.series

read(filename, skip=0, readmax=None)¶

Read results from disc

The filename parameter can be either a single filename, in case it is assumed that it is a ProtoMS3.0 results file, i.e. it contains several snapshots if it is a list of strings, two behaviors are supported:

if the length of the list is 2, and the first filename

is a dictionary, a glob is used to list all filenames in that directory that starts with the second filename in the list

if the length is not two or you give two filenames,

each of them are processed individually and treated as individual snapshots

Parameters:

filename : string or list of strings

the name of the file to read

skip : int, optional

number of snapshot at the beginning to skip

readmax : int, optional

maximum number of snapshots to read

exception tools.simulationobjects.SetupError¶

Bases: exceptions.Exception

A general exception class to be raised by setup code

class tools.simulationobjects.SnapshotResults(fileobj=None)¶

Class to store a single snapshot of results

Not all attributes might not be set as they might not exists in the result file

internal_energies and interaction_energies are dictionary where the key is is the molecules involved in the energy, e.g. protein1, or protein1-solute1. The value is a list of EnergyResults objects, for the various energy components.

Attributes

lam	(float) the current lambda value
lamb	(float) the previous lambda value
lamf	(float) the next lambda value
datastep	(int) the number of steps the averages are calculate over
lambdareplica	(int) the index of the lambda replica
temperature	(float) the temperature of the simulation
ngcsolutes	(int) the number of GC solutes
nthetasolutes	(int) the number of theta solutes
bvalue	(float) the Adams value
solventson	(int) the number of GC solutes that are turned on
pressure	(float) the pressure
volume	(float) the volume
seed	(int) the random seed
backfe	(float) the free energy to the previous lambda
forwfe	(float) the free energy to the next lambda
total	(EnergyResults object) the total energy
internal_energies	(dictionary of lists of EnergyResults object) the internal energies
interaction_energies	(dictionary of lists of EnergyResults objects) the interaction energies
capenergy	(EnergyResults object) the energy of the cap
extraenergy	(EnergyResults object) all extra energies
feenergies	(dictionary of float) the total energy at various lambda values
gradient	(float) the numerical gradient of lambda
agradient	(float) the analytical gradient of lambda
thetavals	(list of float) the theta values of all GC solutes
thetasolvals	(list of float) the theta values of all theta solutes

Methods

parse(fileobj) Parse a file for results

parse(fileobj)¶

Parse a file for results

Parameters:

fileobj : file object

the file to read from

class tools.simulationobjects.TemplateAtom(record)¶

Class to hold a template atom

Attributes

name	(string) the name of the atom
residue	(string) the residue of the atom
param0	(int or ForceFieldParameter) the parameter associated with this atom at v0
param1	(int or ForceFieldParameter) the parameter associated with this atom at v1
bondedto	(string or TemplateAtom) the atom this atom is bonded to
angleto	(string or TemplateAtom) the atom this atom forms an angle with
dihedto	(string or TemplateAtom) the atom this atom forms a dihedral with

Methods

`parse`(record)	Parse a line from a ProtoMS file
`zmat`()	Produces a simple z-matrix representation of this atom

parse(record)¶

Parse a line from a ProtoMS file

Parameters:

record : string

the line to parse from

zmat()¶

Produces a simple z-matrix representation of this atom

Returns:

returns

the z-matrix representation

class tools.simulationobjects.TemplateConnectivity(record=None)¶

Class to hold a solute bond, angle or dihedral

Attributes

type	(string) the kind of connectivity, i.e. bond, angle or dihedral
atoms	(list of strings or TemplateAtom objects) the atoms involved in this connectivity
flex	(float) the flexibility
param0	(int or ForceFieldParameter) the parameter associated with this connectivity at v0
param1	(int or ForceFieldParameter) the parameter associated with this connectivity at v1
dummy	(bool) flag to indicate if this should be treated as a dummy

Methods

parse(record) Parse a line from a ProtoMS file

parse(record)¶

Parse a line from a ProtoMS file

Parameters:

record : string

the line to parse from

class tools.simulationobjects.TemplateFile(filename=None)¶

Class to hold a ProtoMS template file

Attributes

bondparams	(list of ForceFieldParameter objects) all bond parameters
bondatoms	(list of AtomSet objects) all atoms associated with bond parameters
angleparams	(list of ForceFieldParameter objects) all angle parameters
angleatoms	(list of AtomSet objects) all atoms associated with angle parameters
dihedralterms	(list of ForceFieldParameter objects) all dihedral term parameters
dihedralparams	(list of ForceFieldParameter objects) all dihedral parameters
dihedralatoms	(list of AtomSet objects) all atoms associated with dihedral parameters
cljparams	(list of ForceFieldParameter objects) all clj parameters
templates	(list of MolTemplate objects) all templates in this file

Methods

`append`(other)	Adds another template file to this one
`assign_paramobj`()	Replaces integers and strings with objects
`read`(filename)	Read a template file from disc
`write`(filename)	Write a template file to disc

append(other)¶

Adds another template file to this one

Will renumber the parameters of the other file

Parameters:

other : TemplateFile

the file to add

assign_paramobj()¶

Replaces integers and strings with objects

It replaces all indices to force field parameters with references to ForceFieldParameter objects

It replaces all atom in templates with references to TemplateAtom objects

read(filename)¶

Read a template file from disc

Parameters:

filename : string

the name of the file to read

write(filename)¶

Write a template file to disc

Parameters:

filename : string

the name of the file to write to

class tools.simulationobjects.TemplateSoluteAtom(record=None)¶

Bases: tools.simulationobjects.TemplateAtom

Class to hold a solute atom

This is a sub-class that implements functions that are specific for solute templates

Has the same attributes as TemplateAtom

Methods

`parse`(record)	Parse a line from a ProtoMS file
`zmat`()	Produces a simple z-matrix representation of this atom

parse(record)¶

Parse a line from a ProtoMS file

Parameters:

record : string

the line to parse from

zmat()¶

Produces a simple z-matrix representation of this atom

Returns:

returns

the z-matrix representation, viz. ATOM BONDEDTO ANGLETO DIHEDRALTO

tools.simulationobjects.angle(v1, v2)¶

Calculates the angle between two vectors

Parameters:

v1 : Numpy array

the first vecor

v2 : Numpy array

the second vecor

Returns:

float

the angle in radians

tools.simulationobjects.angle_atms(a1, a2, a3)¶

Calculates the angle between three atoms

Parameters:

a1 : Numpy array

the first atom

a2 : Numpy array

the second atom

a3 : Numpy array

the third atom

Returns:

float

the angle in radians

tools.simulationobjects.color(idx)¶

Returns a color of index

For instances when the index is larger than the number of defined colors, this routine takes care of this by periodicity, i.e. color at idx=0 is the same color as idx=n

Parameters:

idx : int

the index of the color

Returns:

list of floats

the color

tools.simulationobjects.find_box(pdbobj)¶

Parse box information from a pdb file

Looks for CENTER, DIMENSIONS and box keywords in the header of the pdb file

Parameters:

pdbobj : PDBFile object

the structure to parse

Returns:

dictionary of Numpy arrays

the center, length and origin of the box

tools.simulationobjects.merge_pdbs(pdbobjs)¶

Merge pdb files

Create a new PDBFile instance and add all residues and solvents from all pdb files given, renumbering residues

Parameters:

pdbobjs : list of PDBFile objects

Returns:

PDBFile object

the newly created and merged pdb structure

tools.simulationobjects.setup_logger(filename=None)¶

Setup ProtoMS logging system

Uses the standard logging module with two handlers, one that prints everything above DEBUG to standard output and one that prints everything, even DEBUG to a file

If filename is None no file handler is created

This should be called by protoms.py and all other stand-alone programs that uses the tools

Parameters:

filename : string, optional

the filename of the string

Returns:

a reference to the created logger

tools.simulationobjects.standard_filename(filename, folder)¶

Generates the filename of file in the standard ProtoMS file hierarchy

If $PROTOMSHOME is set, it uses it as the base-path, otherwise, it uses the location of this module as to create the base-path

Parameters:

filename : string

the name of the file

folder : string

a folder in the standard ProtoMS file hierarchy

Returns:

the full path to the file

tools.simulationobjects.write_box(filename, box)¶

Write a box in PDB file format

Parameters:

filename : string

the name of the file to write

box : dictionary of Numpy array

the box specification

tools.solvate module¶

Routines to solvate a structure

This module defines a single public function: solvate

Can be executed from the command line as a stand-alone program

tools.solvate.solvate(box, ligand=None, protein=None, geometry='box', padding=10.0, radius=30.0, center='cent', namescheme='ProtoMS', offset=0.89)¶

Function to solvate ligand and/or protein structures using a pre-equilibrated box of waters.

Parameters:

box : String

String giving the name of a pdb file containing a box of pre- equilibrated water molecules for solvation

ligand : PDBFile or string, optional

Either pdb instance for ligand to be solvated, or string giving the name of a pdb file of the ligand. NOTE - either ligand or protein or both must be supplied

protein : PDBFile or string, optional

Either pdb instance for protein to be solvated, or string giving the name of a pdb file of the protein. NOTE - either ligand or protein or both must be supplied

geometry : string, optional

Shape of solvent box, options “box”, “droplet”, “flood”. Default box. Droplet defines a sphere of radius ‘radius’ around center ‘center’. Box defines a box that extends at least distance ‘padding’ from solute Flood defines the equivalent, but waters overlapping with the solute are not removed

padding : float, optional

Minimum distance between the solute and the box edge. Default 10.0A

radius : float, optional

The radius of the added droplet sphere. Default 30.0A

center : string, optional

Defines the center of the added droplet sphere. Options “cent”, one, two or three numbers. Default “cent”. Cent defines the center based on all solute atom coordinates One number defines coordinates for the center as identical x,y,z Two numbers defines coordinates for the center over an atom range Three numbers defines coordinates for the center as separate x,y,z

namescheme : string, optional

Naming scheme for printout, options “ProtoMS”, “Amber”. Default ProtoMS

Returns:

PDBFile

the created box of waters, including crystallographic water

Raises:

SetupError

neither protein nor ligand was given, or x-ray waters is not same format as pre-equilibrated box

tools.split_jawswater module¶

Routine to split JAWS-1 water into PDBs for JAWS-2

This module defines a single public function: split_water

Can be executed from the command line as a stand-alone program

tools.split_jawswater.set_jaws2_box(water_files, length=3)¶

Sets the header of the pdbs containing one single solvent molecule to define a box around the first atom

water_files : PDBSet: a pdb set containing the pdb files with one molecule of solvent
length : int, optional: the dimensions of the box around the molecule

tools.split_jawswater.split_waters(waters)¶

Split waters in a PDB file to many PDB-files for JAWS-2

Parameters:

waters : string or PDBFile object

the PDB structure

Returns:

PDBSet

single waters

PDBSet

excluding single waters

Table Of Contents

This Page

tools package¶

Submodules¶

tools.ambertools module¶

tools.build_template module¶

tools.calc_bar module¶

tools.calc_clusters module¶

tools.calc_density module¶

tools.calc_dg module¶

tools.calc_gcsingle module¶

tools.calc_replicapath module¶

tools.calc_rmsd module¶

tools.calc_series module¶

tools.calc_ti module¶

tools.clear_gcmcbox module¶

tools.convertatomnames module¶

tools.convertwater module¶

tools.distribute_waters module¶

tools.divide_pdb module¶

tools.generate_input module¶

tools.make_dummy module¶

tools.make_gcmcbox module¶

tools.make_single module¶

tools.merge_templates module¶

tools.pms2pymbar module¶

tools.scoop module¶

tools.simulationobjects module¶

tools.solvate module¶

tools.split_jawswater module¶

Module contents¶

Navigation

Table Of Contents

This Page

Quick search

tools package¶

Submodules¶

tools.ambertools module¶

tools.build_template module¶

tools.calc_bar module¶

tools.calc_clusters module¶

tools.calc_density module¶

tools.calc_dg module¶

tools.calc_gcsingle module¶

tools.calc_replicapath module¶

tools.calc_rmsd module¶

tools.calc_series module¶

tools.calc_ti module¶

tools.clear_gcmcbox module¶

tools.convertatomnames module¶

tools.convertwater module¶

tools.distribute_waters module¶

tools.divide_pdb module¶

tools.generate_input module¶

tools.make_dummy module¶

tools.make_gcmcbox module¶

tools.make_single module¶

tools.merge_templates module¶

tools.pms2pymbar module¶

tools.scoop module¶

tools.simulationobjects module¶

tools.solvate module¶

tools.split_jawswater module¶

Module contents¶

Navigation