pyparm.packmin.Minimizer Class Reference

Public Member Functions
def	__init__
def	randomized (cls, N=10, sizes=[1.0, ratios=None, ndim=3, phi0=0.01, mass_func=None, kw)
def	diameters (self)
def	ndim (self)
def	L (self)
def	L (self, newL)
def	goal_pressure (self)
def	goal_pressure (self, P)
def	err (self)
def	done (self)
def	__iter__ (self)
def	__next__ (self)
def	N (self)
def	Vspheres (self)
def	V (self)
def	phi (self)
def	H (self)
def	U (self)
def	pressure (self)
def	vdotv (self)
def	overlap (self)
def	locs (self)
def	as_packing (self)
def	pack_stats (self)
def	status_str (self)

Static Public Member Functions
def	equal_mass (diameters, ndim)
def	proportionate_mass (diameters, ndim)

Public Attributes
	itersteps
	need_contacts
	CGerr
	Pfrac
	sim
	box
	masses
	atoms
	neighbors
	hertz
	collec
	timesteps

Constructor & Destructor Documentation

def pyparm.packmin.Minimizer.__init__	(		self,
			locs,
			diameters,
			masses = None,
			L = 1.0,
			P = 1e-4,
			dt = .1,
			CGerr = 1e-12,
			Pfrac = 1e-4,
			need_contacts = False,
			kappa = 10.0,
			kmax = 1000,
			secmax = 40,
			seceps = 1e-20,
			amax = 2.0,
			dxmax = 100,
			stepmax = 1e-3,
			itersteps = 1000,
			use_lees_edwards = False
	)

Minimizer to find a packing.

Params
------
itersteps : number of timesteps to take when using iter()
CGerr : Maximum force magnitude allowed
Pfrac : Allowed deviation from given pressure
need_contacts : Require Nc >= Nc_exp to finish
masses : mass of the particles; if None, will be diameters**3

Member Function Documentation

def pyparm.packmin.Minimizer.__iter__

(

self

)

def pyparm.packmin.Minimizer.__next__

(

self

)

def pyparm.packmin.Minimizer.as_packing

(

self

)

def pyparm.packmin.Minimizer.diameters

(

self

)

def pyparm.packmin.Minimizer.done

(

self

)

def pyparm.packmin.Minimizer.equal_mass (   diameters,   ndim  )

static

def pyparm.packmin.Minimizer.err

(

self

)

Returns (delta_pressure, max_force), where delta_pressure = (P / P0) - 1 and max_force is the maximum of all total forces on each atom.

When abs(delta_pressure) < self.Pfrac and max_force < self.CGerr, the
simulation is done (unless need_contacts is also enabled).

def pyparm.packmin.Minimizer.goal_pressure

(

self

)

def pyparm.packmin.Minimizer.goal_pressure	(		self,
			P
	)

def pyparm.packmin.Minimizer.H

(

self

)

def pyparm.packmin.Minimizer.L

(

self

)

def pyparm.packmin.Minimizer.L	(		self,
			newL
	)

def pyparm.packmin.Minimizer.locs

(

self

)

def pyparm.packmin.Minimizer.N

(

self

)

def pyparm.packmin.Minimizer.ndim

(

self

)

def pyparm.packmin.Minimizer.overlap

(

self

)

def pyparm.packmin.Minimizer.pack_stats

(

self

)

Returns (number of backbone contacts, stable number, number of floaters)

def pyparm.packmin.Minimizer.phi

(

self

)

def pyparm.packmin.Minimizer.pressure

(

self

)

def pyparm.packmin.Minimizer.proportionate_mass (   diameters,   ndim  )

static

def pyparm.packmin.Minimizer.randomized	(		cls,
			N = 10,
			sizes = [1.0,
			ratios = None,
			ndim = 3,
			phi0 = 0.01,
			mass_func = None,
			kw
	)

Minimizer to find a packing.

Params
------
N : Number of particles
sizes : Diameters of particles
ratios : Number ratio of particles. Defaults to [1.0, 1.0, ...]
ndim : Number of dimensions (2 or 3)
phi0 : Initial packing fraction
mass_func : a function that takes (diameters, ndim) and returns a list
    of masses. Defaults to Minimizer.proportionate_mass
kw : Extra keyword arguments for Minimizer __init__

def pyparm.packmin.Minimizer.status_str

(

self

)

def pyparm.packmin.Minimizer.U

(

self

)

def pyparm.packmin.Minimizer.V

(

self

)

def pyparm.packmin.Minimizer.vdotv

(

self

)

def pyparm.packmin.Minimizer.Vspheres

(

self

)

Member Data Documentation

pyparm.packmin.Minimizer.atoms

pyparm.packmin.Minimizer.box

pyparm.packmin.Minimizer.CGerr

pyparm.packmin.Minimizer.collec

pyparm.packmin.Minimizer.hertz

pyparm.packmin.Minimizer.itersteps

pyparm.packmin.Minimizer.masses

pyparm.packmin.Minimizer.need_contacts

pyparm.packmin.Minimizer.neighbors

pyparm.packmin.Minimizer.Pfrac

pyparm.packmin.Minimizer.sim

pyparm.packmin.Minimizer.timesteps

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The documentation for this class was generated from the following file:

• pyparm/packmin.py