Source code for yade.utils

# encoding: utf-8
#
# utility functions for yade
#
# 2008-2009 © Václav Šmilauer <eudoxos@arcig.cz>

"""Heap of functions that don't (yet) fit anywhere else.

Devs: please DO NOT ADD more functions here, it is getting too crowded!
"""
from __future__ import print_function

from future import standard_library
standard_library.install_aliases()

from builtins import range
from builtins import object
import math,random,doctest,numpy
from yade import *
import yade.math
from yade.wrapper import *
try: # use psyco if available
	import psyco
	psyco.full()
except ImportError: pass


from yade.minieigenHP import *

# c++ implementations for performance reasons
from yade._utils import *

[docs]def saveVars(mark='',loadNow=True,**kw): """Save passed variables into the simulation so that it can be recovered when the simulation is loaded again. For example, variables *a*, *b* and *c* are defined. To save them, use:: >>> saveVars('something',a=1,b=2,c=3) >>> from yade.params.something import * >>> a,b,c (1, 2, 3) those variables will be save in the .xml file, when the simulation itself is saved. To recover those variables once the .xml is loaded again, use ``loadVars('something')`` and they will be defined in the yade.params.\ *mark* module. The *loadNow* parameter calls :yref:`yade.utils.loadVars` after saving automatically. If 'something' already exists, given variables will be inserted. """ import pickle try: d=pickle.loads((Omega().tags['pickledPythonVariablesDictionary'+mark]).encode("ascii")) #load dictionary d for key in list(kw.keys()): d[key]=kw[key] #insert new variables into d except KeyError: d = kw Omega().tags['pickledPythonVariablesDictionary'+mark]=pickle.dumps(d,0) #use protocol 0 as it allows storage in utf8 for python3 and ascii for python2 (boost requirement) if loadNow: loadVars(mark)
[docs]def loadVars(mark=None): """Load variables from :yref:`yade.utils.saveVars`, which are saved inside the simulation. If ``mark==None``, all save variables are loaded. Otherwise only those with the mark passed.""" import pickle, types, sys, warnings def loadOne(d,mark=None): """Load given dictionary into a synthesized module yade.params.name (or yade.params if *name* is not given). Update yade.params.__all__ as well.""" import yade.params if mark: if mark in yade.params.__dict__: warnings.warn('Overwriting yade.params.%s which already exists.'%mark) modName='yade.params.'+mark mod=types.ModuleType(modName) mod.__dict__.update(d) mod.__all__=list(d.keys()) # otherwise params starting with underscore would not be imported sys.modules[modName]=mod yade.params.__all__.append(mark) yade.params.__dict__[mark]=mod else: yade.params.__all__+=list(d.keys()) yade.params.__dict__.update(d) if mark!=None: d=pickle.loads((Omega().tags['pickledPythonVariablesDictionary'+mark]).encode("ascii")) loadOne(d,mark) else: # load everything one by one for m in list(Omega().tags.keys()): if m.startswith('pickledPythonVariablesDictionary'): loadVars(m[len('pickledPythonVariableDictionary')+1:])
[docs]def SpherePWaveTimeStep(radius,density,young): r"""Compute P-wave critical timestep for a single (presumably representative) sphere, using formula for P-Wave propagation speed $\Delta t_{c}=\frac{r}{\sqrt{E/\rho}}$. If you want to compute minimum critical timestep for all spheres in the simulation, use :yref:`yade.utils.PWaveTimeStep` instead. >>> SpherePWaveTimeStep(1e-3,2400,30e9) 2.8284271247461903e-07 """ from math import sqrt return radius/sqrt(young/density)
[docs]def randomColor(seed=None): """Return random Vector3 with each component in interval 0…1 (uniform distribution)""" random.seed(seed); return Vector3(random.random(),random.random(),random.random())
[docs]def typedEngine(name): """Return first engine from current O.engines, identified by its type (as string). For example: >>> from yade import utils >>> O.engines=[InsertionSortCollider(),NewtonIntegrator(),GravityEngine()] >>> utils.typedEngine("NewtonIntegrator") == O.engines[1] True """ return [e for e in Omega().engines if e.__class__.__name__==name][0]
[docs]def defaultMaterial(): """Return default material, when creating bodies with :yref:`yade.utils.sphere` and friends, material is unspecified and there is no shared material defined yet. By default, this function returns .. code-block:: python FrictMat(density=1e3,young=1e7,poisson=.3,frictionAngle=.5,label='defaultMat') """ return FrictMat(density=1e3,young=1e7,poisson=.3,frictionAngle=.5,label='defaultMat')
def _commonBodySetup(b,volume,geomInertia,material,pos,noBound=False,resetState=True,dynamic=None,fixed=False,blockedDOFs='xyzXYZ'): """Assign common body parameters.""" if isinstance(material,int): if material<0 and len(O.materials)==0: O.materials.append(defaultMaterial()); b.mat=O.materials[material] elif isinstance(material,str): b.mat=O.materials[material] elif isinstance(material,Material): b.mat=material elif callable(material): b.mat=material() else: raise TypeError("The 'material' argument must be None (for defaultMaterial), string (for shared material label), int (for shared material id) or Material instance."); ## resets state (!!) if resetState: b.state=b.mat.newAssocState() mass=volume*b.mat.density b.state.mass,b.state.inertia=mass,geomInertia*b.mat.density b.state.pos=b.state.refPos=pos b.bounded=(not noBound) if dynamic!=None: import warnings warnings.warn('dynamic=%s is deprecated, use fixed=%s instead'%(str(dynamic),str(not dynamic)),category=DeprecationWarning,stacklevel=2) fixed=not dynamic b.state.blockedDOFs=(blockedDOFs if fixed else '')
[docs]def sphere(center,radius,dynamic=None,fixed=False,wire=False,color=None,highlight=False,material=-1,mask=1): """Create sphere with given parameters; mass and inertia computed automatically. Last assigned material is used by default (*material* = -1), and utils.defaultMaterial() will be used if no material is defined at all. :param Vector3 center: center :param float radius: radius :param float dynamic: deprecated, see "fixed" :param float fixed: generate the body with all DOFs blocked? :param material: specify :yref:`Body.material`; different types are accepted: * int: O.materials[material] will be used; as a special case, if material==-1 and there is no shared materials defined, utils.defaultMaterial() will be assigned to O.materials[0] * string: label of an existing material that will be used * :yref:`Material` instance: this instance will be used * callable: will be called without arguments; returned Material value will be used (Material factory object, if you like) :param int mask: :yref:`Body.mask` for the body :param wire: display as wire sphere? :param highlight: highlight this body in the viewer? :param Vector3-or-None: body's color, as normalized RGB; random color will be assigned if ``None``. :return: A Body instance with desired characteristics. Creating default shared material if none exists neither is given:: >>> O.reset() >>> from yade import utils >>> len(O.materials) 0 >>> s0=utils.sphere([2,0,0],1) >>> len(O.materials) 1 Instance of material can be given:: >>> s1=utils.sphere([0,0,0],1,wire=False,color=(0,1,0),material=ElastMat(young=30e9,density=2e3)) >>> s1.shape.wire False >>> s1.shape.color Vector3(0,1,0) >>> s1.mat.density 2000.0 Material can be given by label:: >>> O.materials.append(FrictMat(young=10e9,poisson=.11,label='myMaterial')) 1 >>> s2=utils.sphere([0,0,2],1,material='myMaterial') >>> s2.mat.label 'myMaterial' >>> s2.mat.poisson 0.11 Finally, material can be a callable object (taking no arguments), which returns a Material instance. Use this if you don't call this function directly (for instance, through yade.pack.randomDensePack), passing only 1 *material* parameter, but you don't want material to be shared. For instance, randomized material properties can be created like this: >>> import random >>> def matFactory(): return ElastMat(young=1e10*random.random(),density=1e3+1e3*random.random()) ... >>> s3=utils.sphere([0,2,0],1,material=matFactory) >>> s4=utils.sphere([1,2,0],1,material=matFactory) """ b=Body() b.shape=Sphere(radius=radius,color=color if color else randomColor(),wire=wire,highlight=highlight) V=(4./3)*math.pi*radius**3 geomInert=(2./5.)*V*radius**2 _commonBodySetup(b,V,Vector3(geomInert,geomInert,geomInert),material,pos=center,dynamic=dynamic,fixed=fixed) b.aspherical=False b.mask=mask return b
[docs]def box(center,extents,orientation=Quaternion(1,0,0,0),dynamic=None,fixed=False,wire=False,color=None,highlight=False,material=-1,mask=1): """Create box (cuboid) with given parameters. :param Vector3 extents: half-sizes along x,y,z axes. Use can be made of *orientation* parameter in case those box-related axes do not conform the simulation axes :param Quaternion orientation: assigned to the :yref:`body's orientation<State.ori>`, which corresponds to rotating the *extents* axes See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() b.shape=Box(extents=extents,color=color if color else randomColor(),wire=wire,highlight=highlight) V=8*extents[0]*extents[1]*extents[2] # I = m*dim**2/12. = (m=V) = V*(2*extent)**2/12. = V*extent**2*4/12. = V*extent**2/3. geomInert=(V/3.)*Vector3(extents[1]**2+extents[2]**2,extents[0]**2+extents[2]**2,extents[0]**2+extents[1]**2) _commonBodySetup(b,V,geomInert,material,pos=center,dynamic=dynamic,fixed=fixed) b.state.ori=orientation b.mask=mask b.aspherical=True return b
[docs]def wall(position,axis,sense=0,color=None,material=-1,mask=1): """Return ready-made wall body. :param float-or-Vector3 position: center of the wall. If float, it is the position along given axis, the other 2 components being zero :param ∈{0,1,2} axis: orientation of the wall normal (0,1,2) for x,y,z (sc. planes yz, xz, xy) :param ∈{-1,0,1} sense: sense in which to interact (0: both, -1: negative, +1: positive; see :yref:`Wall`) See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() b.shape=Wall(sense=sense,axis=axis,color=color if color else randomColor()) if isinstance(position,(int,int,float)): pos2=Vector3(0,0,0); pos2[axis]=position else: pos2=position _commonBodySetup(b,0,Vector3(0,0,0),material,pos=pos2,fixed=True) b.aspherical=False # wall never moves dynamically b.mask=mask return b
[docs]def facet(vertices,dynamic=None,fixed=True,wire=True,color=None,highlight=False,noBound=False,material=-1,mask=1,chain=-1): """Create a :yref:`Facet`-shaped body with given parameters. Body center is chosen as the center of the inscribed circle of the *vertices* triangle :param [Vector3,Vector3,Vector3] vertices: coordinates of vertices in the global coordinate system. :param bool wire: if ``True``, facets are shown as skeleton; otherwise facets are filled :param bool noBound: set :yref:`Body.bounded` :param Vector3-or-None color: color of the facet; random color will be assigned if ``None``. See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() center=inscribedCircleCenter(vertices[0],vertices[1],vertices[2]) vertices=Vector3(vertices[0])-center,Vector3(vertices[1])-center,Vector3(vertices[2])-center b.shape=Facet(color=color if color else randomColor(),wire=wire,highlight=highlight,vertices=vertices) _commonBodySetup(b,0,Vector3(0,0,0),material,noBound=noBound,pos=center,fixed=fixed) b.aspherical=False # mass and inertia are 0 anyway; fell free to change to ``True`` if needed b.mask=mask return b
[docs]def tetraPoly(vertices,fixed=False,wire=True,color=None,highlight=False,noBound=False,material=-1,mask=1): """Create tetrahedron (actually simple Polyhedra) with given parameters. :param [Vector3,Vector3,Vector3,Vector3] vertices: coordinates of vertices in the global coordinate system. See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() b.shape = Polyhedra(v=vertices,color=color if color else randomColor(),wire=wire,highlight=highlight) volume = b.shape.GetVolume() inertia = b.shape.GetInertia() center = b.shape.GetCentroid() _commonBodySetup(b,volume,inertia,material,noBound=noBound,pos=center,fixed=fixed) b.aspherical=True b.state.ori = b.shape.GetOri() b.mask=mask return b
[docs]def tetra(vertices,strictCheck=True,fixed=False,wire=True,color=None,highlight=False,noBound=False,material=-1,mask=1): """Create tetrahedron with given parameters. :param [Vector3,Vector3,Vector3,Vector3] vertices: coordinates of vertices in the global coordinate system. :param bool strictCheck: checks vertices order, raise RuntimeError for negative volume See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() center = .25*sum(vertices,Vector3.Zero) volume = TetrahedronSignedVolume(vertices) if volume < 0: if strictCheck: raise RuntimeError("tetra: wrong order of vertices") temp = vertices[3] vertices[3] = vertices[2] vertices[2] = temp volume = TetrahedronSignedVolume(vertices) assert(volume>0) b.shape = Tetra(v=vertices,color=color if color else randomColor(),wire=wire,highlight=highlight) # modifies pos, ori and inertia ori = TetrahedronWithLocalAxesPrincipal(b) _commonBodySetup(b,volume,b.state.inertia,material,noBound=noBound,pos=center,fixed=fixed) b.state.ori = b.state.refOri = ori b.aspherical = True b.mask = mask return b
[docs]def polyhedron(vertices,fixed=False,wire=True,color=None,highlight=False,noBound=False,material=-1,mask=1): """Create polyhedron with given parameters. :param [Vector3] vertices: coordinates of vertices in the global coordinate system. See :yref:`yade.utils.sphere`'s documentation for meaning of other parameters.""" b=Body() b.shape = Polyhedra(v=vertices,color=color if color else randomColor(),wire=wire,highlight=highlight) volume = b.shape.GetVolume() inertia = b.shape.GetInertia() center = b.shape.GetCentroid() _commonBodySetup(b,volume,inertia,material,noBound=noBound,pos=center,fixed=fixed) b.aspherical=True b.state.ori = b.shape.GetOri() b.mask=mask return b
[docs]def levelSetBody(shape="",center=Vector3.Zero,radius=0,extents=Vector3.Zero,epsilons = Vector2.Zero,clump=None,spacing=0.1,grid=None,distField=[],smearCoeff = 1.5,nSurfNodes=27,nodesPath = 2,nodesTol = 50,orientation=Quaternion(1,0,0,0),dynamic=True,material=-1): """Creates a :yref:`LevelSet` shaped body through various workflows: one can choose among pre-defined shapes (through *shape* and related attributes), or to mimick a :yref:`Clump` instance (*clump* attribute, for comparison purposes), or directly assign the discrete distance field on some grid (*distField* and *grid* attributes) :param string shape: use this argument to enjoy predefined shapes among 'sphere', 'box' (for a rectangular parallelepiped), 'disk' (for a 2D analysis in (x,y) plane), or 'superellipsoid'; in conjunction with *extents* or *radius* attributes. Superellipsoid surfaces are defined in local axes (inertial frame) by the following equation: $f(x,y,z) = ( |x/r_x|^{2/\\epsilon_e} + |y/r_y|^{2/\\epsilon_e} )^{\\epsilon_e/\\epsilon_n} + |z/r_z|^{2/\\epsilon_n} = 1$ and their distance field is obtained thanks to a :yref:`Fast Marching Method<FastMarchingMethod>`. :param Vector3 center: (initial) position of that body :param Clump clump: pass here a multi-sphere instance to mimick, if desired :param Real radius: imposed radius in case *shape* = 'sphere' or 'disk' :param Vector3 extents: half extents along the local axes in case *shape* = 'box' or 'superellipsoid' ($r_x,r_y,r_z$ for the latter) :param Vector2 epsilons: in case *shape* = 'superellipsoid', the ($\\epsilon_e,\\epsilon_n$) exponents :param Real spacing: spatial increment of the :yref:`level set grid<LevelSet.lsGrid>`, if you picked a pre-defined *shape* or a *clump* :param list distField: the :yref:`discrete distance field<LevelSet.distField>` on *grid* (if given) as a list (of list of list; use .tolist() if working initially with 3D numpy arrays), where distField[i][j][k] is the distance value at grid.gridPoint(i,j,k) :param RegularGrid grid: the :yref:`grid carrying the distance field<LevelSet.lsGrid>`, when the latter is directly assigned through *distField* :param Real smearCoeff: passed to :yref:`LevelSet.smearCoeff` :param int nSurfNodes: number of boundary nodes, passed to :yref:`LevelSet.nSurfNodes` :param int nodesPath: path for the boundary nodes, passed to :yref:`LevelSet.nodesPath` :param Real nodesTol: tolerance while ray tracing boundary nodes, passed to :yref:`LevelSet.nodesTol` :param Quaternion orientation: the initial orientation of the body :param bool dynamic: passed to :yref:`Body.dynamic` :param Material material: passed to :yref:`Body.material` :return: a corresponding body instance""" try: ls = LevelSet() # simpler test than testing 'LS_DEM' in features since features is not readily accessible here except NameError: raise BaseException('Using levelSetBody Python function requires to have the LevelSet class in your YADE version (not the case here, do you have the LS_DEM feature ?)') if (shape and grid != None) or (shape and len(distField)) or (grid!= None and not len(distField)) or (grid==None and len(distField)) or (shape and clump != None) or (grid != None and clump!= None) or (clump != None and len(distField)): raise ValueError("Inconsistent use of levelSetBody, see the doc.") b = Body() if shape == "disk": b.shape = lsSimpleShape(0,AlignedBox3(-radius*Vector3.Ones,radius*Vector3.Ones),step=spacing,smearCoeff = smearCoeff) elif shape == "sphere": b.shape = lsSimpleShape(1,AlignedBox3(-radius*Vector3.Ones,radius*Vector3.Ones),step=spacing,smearCoeff = smearCoeff) elif shape == "box": if not isinstance(extents,Vector3): extents = Vector3(extents[0],extents[1],extents[2]) b.shape = lsSimpleShape(2,AlignedBox3(-extents,extents),step=spacing,smearCoeff = smearCoeff) elif shape == "superellipsoid": if epsilons[0] == epsilons[1] == 0: raise ValueError("Please define non zero epsilons for superellipsoid shape.") if not isinstance(extents,Vector3): extents = Vector3(extents[0],extents[1],extents[2]) b.shape = lsSimpleShape(3,AlignedBox3(-extents,extents),epsilons = epsilons,step=spacing,smearCoeff = smearCoeff) elif len(distField): b.shape = LevelSet(lsGrid=grid,distField=distField,smearCoeff=smearCoeff) if clump != None: if not isinstance(clump,Clump): raise ValueError("Please give a Clump instance as a clump attribute, instead of ",clump) memb = clump.members minMembers = [list(memb.values())[membId][0] - O.bodies[list(memb.keys())[membId]].shape.radius*Vector3(1,1,1) for membId in range(len(memb))] # list with lowest points for each (Aabb of a) Clump member minExt = [ min([memb[axis] for memb in minMembers]) for axis in range(3)] # minimum of the Clump Aabb maxMembers = [list(memb.values())[membId][0] + O.bodies[list(memb.keys())[membId]].shape.radius*Vector3(1,1,1) for membId in range(len(memb))] # list with greatest points for each (Aabb of a) Clump member maxExt = [ max([memb[axis] for memb in maxMembers]) for axis in range(3)] # maximum of the Clump Aabb b.shape = lsSimpleShape(4,AlignedBox3(minExt,maxExt),step=spacing,clump = clump,smearCoeff = smearCoeff) b.shape.nSurfNodes = nSurfNodes # this was not done in lsSimpleShape() b.shape.nodesPath = nodesPath # ditto b.shape.nodesTol = nodesTol inertia = b.shape.inertia() # this line will call LevelSet::init(), if not already done. _commonBodySetup(b,b.shape.volume(),inertia,material,pos=center,dynamic=dynamic) # will assign state.mass,inertia,pos,refPos,blockedDOFs, but NOT state.ori (see below) iMean = inertia.mean() if abs(inertia[0]-iMean)/iMean < 5.e-4 and abs(inertia[1]-iMean)/iMean < 5.e-4 and abs(inertia[2]-iMean)/iMean < 5.e-4: b.aspherical = False # we still can not forget about user's defined (initial) orientation, see eg Clump particles of [Duverger2021]_ with a spherical inertia tensor else: b.aspherical = True b.state.ori = b.state.refOri = orientation return b
#def setNewVerticesOfFacet(b,vertices): # center = inscribedCircleCenter(vertices[0],vertices[1],vertices[2]) # vertices = Vector3(vertices[0])-center,Vector3(vertices[1])-center,Vector3(vertices[2])-center # b.shape.vertices = vertices # b.state.pos = center def facetBox(*args,**kw): "|ydeprecated|" _deprecatedUtilsFunction('facetBox','geom.facetBox') return geom.facetBox(*args,**kw) def facetCylinder(*args,**kw): "|ydeprecated|" _deprecatedUtilsFunction('facetCylinder','geom.facetCylinder') return geom.facetCylinder(*args,**kw)
[docs]def aabbWalls(extrema=None,thickness=0,oversizeFactor=1.5,**kw): """Return 6 boxes that will wrap existing packing as walls from all sides. :param extrema: extremal points of the Aabb of the packing, as a list of two Vector3, or any equivalent type (will be calculated if not specified) :param float thickness: is wall thickness (will be 1/10 of the X-dimension if not specified) :param float oversizeFactor: factor to enlarge walls in their plane. :returns: a list of 6 wall Bodies enclosing the packing, in the order minX,maxX,minY,maxY,minZ,maxZ. """ walls=[] if not extrema: extrema=aabbExtrema() #if not thickness: thickness=(extrema[1][0]-extrema[0][0])/10. for axis in [0,1,2]: mi,ma=extrema center=[(mi[i]+ma[i])/2. for i in range(3)] extents=[.5*oversizeFactor*(ma[i]-mi[i]) for i in range(3)] extents[axis]=thickness/2. for j in [0,1]: center[axis]=extrema[j][axis]+(j-.5)*thickness walls.append(box(center=center,extents=extents,fixed=True,**kw)) walls[-1].shape.wire=True return walls
[docs]def aabbDim(cutoff=0.,centers=False): """Return dimensions of the axis-aligned bounding box, optionally with relative part *cutoff* cut away.""" a=aabbExtrema(cutoff,centers) return (a[1][0]-a[0][0],a[1][1]-a[0][1],a[1][2]-a[0][2])
[docs]def aabbExtrema2d(pts): """Return 2d bounding box for a sequence of 2-tuples.""" inf=float('inf') min,max=[inf,inf],[-inf,-inf] for pt in pts: if pt[0]<min[0]: min[0]=pt[0] elif pt[0]>max[0]: max[0]=pt[0] if pt[1]<min[1]: min[1]=pt[1] elif pt[1]>max[1]: max[1]=pt[1] return tuple(min),tuple(max)
[docs]def perpendicularArea(axis): """Return area perpendicular to given axis (0=x,1=y,2=z) generated by bodies for which the function consider returns True (defaults to returning True always) and which is of the type :yref:`Sphere`. """ ext=aabbExtrema() other=((axis+1)%3,(axis+2)%3) return (ext[1][other[0]]-ext[0][other[0]])*(ext[1][other[1]]-ext[0][other[1]])
[docs]def fractionalBox(fraction=1.,minMax=None): """Return (min,max) that is the original minMax box (or aabb of the whole simulation if not specified) linearly scaled around its center to the fraction factor""" if not minMax: minMax=aabbExtrema() half=[.5*(minMax[1][i]-minMax[0][i]) for i in [0,1,2]] return (tuple([minMax[0][i]+(1-fraction)*half[i] for i in [0,1,2]]),tuple([minMax[1][i]-(1-fraction)*half[i] for i in [0,1,2]]))
[docs]def randomizeColors(onlyDynamic=False): """Assign random colors to :yref:`Shape::color`. If onlyDynamic is true, only dynamic bodies will have the color changed. """ for b in O.bodies: color=(random.random(),random.random(),random.random()) if b.dynamic or not onlyDynamic: b.shape.color=color
[docs]def avgNumInteractions(cutoff=0.,skipFree=False,considerClumps=False): r"""Return average numer of interactions per particle, also known as *coordination number* $Z$. This number is defined as .. math:: Z=2C/N where $C$ is number of contacts and $N$ is number of particles. When clumps are present, number of particles is the sum of standalone spheres plus the sum of clumps. Clumps are considered in the calculation if cutoff != 0 or skipFree = True. If cutoff=0 (default) and skipFree=False (default) one needs to set considerClumps=True to consider clumps in the calculation. With *skipFree*, particles not contributing to stable state of the packing are skipped, following equation (8) given in [Thornton2000]_: .. math:: Z_m=\frac{2C-N_1}{N-N_0-N_1} :param cutoff: cut some relative part of the sample's bounding box away. :param skipFree: see above. :param considerClumps: also consider clumps if cutoff=0 and skipFree=False; for further explanation see above. """ if cutoff==0 and not skipFree and not considerClumps: return 2*O.interactions.countReal()*1./len(O.bodies) else: nums,counts=bodyNumInteractionsHistogram(aabbExtrema(cutoff)) ## CC is 2*C CC=sum([nums[i]*counts[i] for i in range(len(nums))]); N=sum(counts) if not skipFree: return CC*1./N if N>0 else float('nan') ## find bins with 0 and 1 spheres N0=0 if (0 not in nums) else counts[nums.index(0)] N1=0 if (1 not in nums) else counts[nums.index(1)] NN=N-N0-N1 return (CC-N1)*1./NN if NN>0 else float('nan')
[docs]def phiIniPy(ioPyFn,grid): r"""Returns a 3D discrete field appropriate to serve as :yref:`FastMarchingMethod.phiIni` (LS_DEM feature required), applying a user-made Python function *ioPyFn* :param ioPyFn: an existing inside-outside Python function that takes three numbers (cartesian coordinates) as arguments :param RegularGrid grid: the :yref:`RegularGrid` instance to operate on :return list: an appropriate 3D discrete field to pass at :yref:`FastMarchingMethod.phiIni`""" phiField = [] nGPx,nGPy,nGPz = grid.nGP[0],grid.nGP[1],grid.nGP[2] for xInd in range(nGPx): distanceInPlane=[] for yInd in range(nGPy): distanceAlongZaxis = [] for zInd in range(nGPz): gp = grid.gridPoint(xInd,yInd,zInd) io = ioPyFn(gp[0],gp[1],gp[2]) if io>0: distanceAlongZaxis.append(numpy.inf) elif io<0: distanceAlongZaxis.append(-numpy.inf) else: distanceAlongZaxis.append(0) distanceInPlane.append(distanceAlongZaxis) phiField.append(distanceInPlane) for exterior in [False,True]: for xInd in range(nGPx): for yInd in range(nGPy): for zInd in range(nGPz): # let s look first at the necessary condition for that gp to serve as BC for the present (exterior?) side: if (phiField[xInd][yInd][zInd]>=0 and exterior) or (phiField[xInd][yInd][zInd]<=0 and not exterior): for neigh in range(6): # match .. case possible once Python 3.10 settles in.. if neigh==0: otherVal = phiField[xInd][yInd][zInd] if xInd==0 else phiField[xInd-1][yInd][zInd] elif neigh ==1: otherVal = phiField[xInd][yInd][zInd] if xInd == nGPx-1 else phiField[xInd+1][yInd][zInd] elif neigh==2: otherVal = phiField[xInd][yInd][zInd] if yInd == 0 else phiField[xInd][yInd-1][zInd] elif neigh==3: otherVal = phiField[xInd][yInd][zInd] if yInd == nGPy-1 else phiField[xInd][yInd+1][zInd] elif neigh==4: otherVal = phiField[xInd][yInd][zInd] if zInd == 0 else phiField[xInd][yInd][zInd-1] elif neigh==5: otherVal = phiField[xInd][yInd][zInd] if zInd == nGPz-1 else phiField[xInd][yInd][zInd+1] if (otherVal<0 and exterior) or (otherVal>0 and not exterior): # being next to the other side, ie in the initial front gp = grid.gridPoint(xInd,yInd,zInd); phiField[xInd][yInd][zInd] = ioPyFn(gp[0],gp[1],gp[2]) break # no need to look at other neighbours along other axes, let s move on to the next gp return phiField
[docs]def plotNumInteractionsHistogram(cutoff=0.): "Plot histogram with number of interactions per body, optionally cutting away *cutoff* relative axis-aligned box from specimen margin." nums,counts=bodyNumInteractionsHistogram(aabbExtrema(cutoff)) import pylab pylab.bar(nums,counts) pylab.title('Number of interactions histogram, average %g (cutoff=%g)'%(avgNumInteractions(cutoff),cutoff)) pylab.xlabel('Number of interactions') pylab.ylabel('Body count') pylab.ion() pylab.show()
[docs]def plotDirections(aabb=(),mask=0,bins=20,numHist=True,noShow=False,sphSph=False): """Plot 3 histograms for distribution of interaction directions, in yz,xz and xy planes and (optional but default) histogram of number of interactions per body. If sphSph only sphere-sphere interactions are considered for the 3 directions histograms. :returns: If *noShow* is ``False``, displays the figure and returns nothing. If *noShow*, the figure object is returned without being displayed (works the same way as :yref:`yade.plot.plot`). """ import pylab,math from yade import utils for axis in [0,1,2]: d=utils.interactionAnglesHistogram(axis,mask=mask,bins=bins,aabb=aabb,sphSph=sphSph) fc=[0,0,0]; fc[axis]=1. subp=pylab.subplot(220+axis+1,polar=True); # 1.1 makes small gaps between values (but the column is a bit decentered) pylab.bar(d[0],d[1],width=math.pi/(1.1*bins),fc=fc,alpha=.7,label=['yz','xz','xy'][axis]) #pylab.title(['yz','xz','xy'][axis]+' plane') pylab.text(.5,.25,['yz','xz','xy'][axis],horizontalalignment='center',verticalalignment='center',transform=subp.transAxes,fontsize='xx-large') if numHist: pylab.subplot(224,polar=False) nums,counts=utils.bodyNumInteractionsHistogram(aabb if len(aabb)>0 else utils.aabbExtrema()) avg=sum([nums[i]*counts[i] for i in range(len(nums))])/(1.*sum(counts)) pylab.bar(nums,counts,fc=[1,1,0],alpha=.7,align='center') pylab.xlabel('Interactions per body (avg. %g)'%avg) pylab.axvline(x=avg,linewidth=3,color='r') pylab.ylabel('Body count') if noShow: return pylab.gcf() else: pylab.ion() pylab.show()
def encodeVideoFromFrames(*args,**kw): "|ydeprecated|" _deprecatedUtilsFunction('utils.encodeVideoFromFrames','utils.makeVideo') return makeVideo(*args,**kw)
[docs]def makeVideo(frameSpec,out,renameNotOverwrite=True,fps=24,kbps=6000,bps=None): """Create a video from external image files using `mencoder <http://www.mplayerhq.hu>`__. Two-pass encoding using the default mencoder codec (mpeg4) is performed, running multi-threaded with number of threads equal to number of OpenMP threads allocated for Yade. :param frameSpec: wildcard | sequence of filenames. If list or tuple, filenames to be encoded in given order; otherwise wildcard understood by mencoder's mf:// URI option (shell wildcards such as ``/tmp/snap-*.png`` or and printf-style pattern like ``/tmp/snap-%05d.png``) :param str out: file to save video into :param bool renameNotOverwrite: if True, existing same-named video file will have -*number* appended; will be overwritten otherwise. :param int fps: Frames per second (``-mf fps=…``) :param int kbps: Bitrate (``-lavcopts vbitrate=…``) in kb/s """ import os,os.path,subprocess,warnings if bps!=None: warnings.warn('plot.makeVideo: bps is deprecated, use kbps instead (the significance is the same, but the name is more precise)',stacklevel=2,category=DeprecationWarning) kbps=bps if renameNotOverwrite and os.path.exists(out): i=0 while(os.path.exists(out+"~%d"%i)): i+=1 os.rename(out,out+"~%d"%i); print("Output file `%s' already existed, old file renamed to `%s'"%(out,out+"~%d"%i)) if isinstance(frameSpec,list) or isinstance(frameSpec,tuple): frameSpec=','.join(frameSpec) for passNo in (1,2): cmd=['mencoder','mf://%s'%frameSpec,'-mf','fps=%d'%int(fps),'-ovc','lavc','-lavcopts','vbitrate=%d:vpass=%d:threads=%d:%s'%(int(kbps),passNo,O.numThreads,'turbo' if passNo==1 else ''),'-o',('/dev/null' if passNo==1 else out)] print('Pass %d:'%passNo,' '.join(cmd)) ret=subprocess.call(cmd) if ret!=0: raise RuntimeError("Error when running mencoder.")
[docs]def replaceCollider(colliderEngine): """Replaces collider (Collider) engine with the engine supplied. Raises error if no collider is in engines.""" colliderIdx=-1 for i,e in enumerate(O.engines): if O.isChildClassOf(e.__class__.__name__,"Collider"): colliderIdx=i break if colliderIdx<0: raise RuntimeError("No Collider found within O.engines.") O.engines=O.engines[:colliderIdx]+[colliderEngine]+O.engines[colliderIdx+1:]
def _procStatus(name): import os for l in open('/proc/%d/status'%os.getpid()): if l.split(':')[0]==name: return l raise "No such line in /proc/[pid]/status: "+name
[docs]def vmData(): "Return memory usage data from Linux's /proc/[pid]/status, line VmData." l=_procStatus('VmData'); ll=l.split(); assert(ll[2]=='kB') return int(ll[1])
[docs]def uniaxialTestFeatures(filename=None,areaSections=10,axis=-1,distFactor=2.2,**kw): """Get some data about the current packing useful for uniaxial test: #. Find the dimensions that is the longest (uniaxial loading axis) #. Find the minimum cross-section area of the specimen by examining several (areaSections) sections perpendicular to axis, computing area of the convex hull for each one. This will work also for non-prismatic specimen. #. Find the bodies that are on the negative/positive boundary, to which the straining condition should be applied. :param filename: if given, spheres will be loaded from this file (ASCII format); if not, current simulation will be used. :param float areaSection: number of section that will be used to estimate cross-section :param ∈{0,1,2} axis: if given, force strained axis, rather than computing it from predominant length :return: dictionary with keys ``negIds``, ``posIds``, ``axis``, ``area``. .. warning:: The function :yref:`yade.utils.approxSectionArea` uses convex hull algorithm to find the area, but the implementation is reported to be *buggy* (bot works in some cases). Always check this number, or fix the convex hull algorithm (it is documented in the source, see :ysrc:`py/_utils.cpp`). """ if filename: ids=spheresFromFile(filename,**kw) else: ids=[b.id for b in O.bodies] mm,mx=aabbExtrema() dim=aabbDim(); if axis<0: axis=list(dim).index(max(dim)) # list(dim) for compat with python 2.5 which didn't have index defined for tuples yet (appeared in 2.6 first) assert(axis in (0,1,2)) areas=[approxSectionArea(coord,axis) for coord in yade.math.linspace(mm[axis],mx[axis],num=10)[1:-1]] negIds,posIds=negPosExtremeIds(axis=axis,distFactor=distFactor) return {'negIds':negIds,'posIds':posIds,'axis':axis,'area':min(areas)}
[docs]def voxelPorosityTriaxial(triax,resolution=200,offset=0): """ Calculate the porosity of a sample, given the TriaxialCompressionEngine. A function :yref:`yade.utils.voxelPorosity` is invoked, with the volume of a box enclosed by TriaxialCompressionEngine walls. The additional parameter offset allows using a smaller volume inside the box, where each side of the volume is at offset distance from the walls. By this way it is possible to find a more precise porosity of the sample, since at walls' contact the porosity is usually reduced. A recommended value of offset is bigger or equal to the average radius of spheres inside. The value of resolution depends on size of spheres used. It can be calibrated by invoking voxelPorosityTriaxial with offset=0 and comparing the result with TriaxialCompressionEngine.porosity. After calibration, the offset can be set to radius, or a bigger value, to get the result. :param triax: the TriaxialCompressionEngine handle :param resolution: voxel grid resolution :param offset: offset distance :return: the porosity of the sample inside given volume Example invocation:: from yade import utils rAvg=0.03 TriaxialTest(numberOfGrains=200,radiusMean=rAvg).load() O.dt=-1 O.run(1000) O.engines[4].porosity 0.44007807740143889 utils.voxelPorosityTriaxial(O.engines[4],200,0) 0.44055412500000002 utils.voxelPorosityTriaxial(O.engines[4],200,rAvg) 0.36798199999999998 """ p_bottom = O.bodies[triax.wall_bottom_id].state.se3[0] p_top = O.bodies[triax.wall_top_id ].state.se3[0] p_left = O.bodies[triax.wall_left_id ].state.se3[0] p_right = O.bodies[triax.wall_right_id ].state.se3[0] p_front = O.bodies[triax.wall_front_id ].state.se3[0] p_back = O.bodies[triax.wall_back_id ].state.se3[0] th = (triax.thickness)*0.5+offset x_0 = p_left [0] + th x_1 = p_right [0] - th y_0 = p_bottom[1] + th y_1 = p_top [1] - th z_0 = p_back [2] + th z_1 = p_front [2] - th a=Vector3(x_0,y_0,z_0) b=Vector3(x_1,y_1,z_1) return voxelPorosity(resolution,a,b)
[docs]def trackPerfomance(updateTime=5): """ Track perfomance of a simulation. (Experimental) Will create new thread to produce some plots. Useful for track perfomance of long run simulations (in bath mode for example). """ def __track_perfomance(updateTime): pid=os.getpid() threadsCpu={} lastTime,lastIter=-1,-1 while 1: time.sleep(updateTime) if not O.running: lastTime,lastIter=-1,-1 continue if lastTime==-1: lastTime=time.time();lastIter=O.iter plot.plots.update({'Iteration':('Perfomance',None,'Bodies','Interactions')}) continue curTime=time.time();curIter=O.iter perf=(curIter-lastIter)/(curTime-lastTime) out=subprocess.Popen(['top','-bH','-n1', ''.join(['-p',str(pid)])],stdout=subprocess.PIPE).communicate()[0].splitlines() for s in out[7:-1]: w=s.split() threadsCpu[w[0]]=float(w[8]) plot.addData(Iteration=curIter,Iter=curIter,Perfomance=perf,Bodies=len(O.bodies),Interactions=len(O.interactions),**threadsCpu) plot.plots.update({'Iter':list(threadsCpu.keys())}) lastTime=time.time();lastIter=O.iter thread.start_new_thread(__track_perfomance,(updateTime))
[docs]def NormalRestitution2DampingRate(en): r"""Compute the normal damping rate as a function of the normal coefficient of restitution $e_n$. For $e_n\in\langle0,1\rangle$ damping rate equals .. math:: -\frac{\log e_n}{\sqrt{e_n^2+\pi^2}} """ if en == 0.0: return 0.999999999 if en == 1.0: return 0.0 from math import sqrt,log,pi ln_en = math.log(en) return (-ln_en/math.sqrt((math.pow(ln_en,2) + math.pi*math.pi)))
[docs]def xMirror(half): """Mirror a sequence of 2d points around the x axis (changing sign on the y coord). The sequence should start up and then it will wrap from y downwards (or vice versa). If the last point's x coord is zero, it will not be duplicated.""" return list(half)+[(x,-y) for x,y in reversed(half[:-1] if half[-1][1]==0 else half)]
############################# ##### deprecated functions def _deprecatedUtilsFunction(old,new): "Wrapper for deprecated functions, example below." import warnings warnings.warn('Function utils.%s is deprecated, use %s instead.'%(old,new),stacklevel=2,category=UserWarning) # example of _deprecatedUtilsFunction usage: # # def import_mesh_geometry(*args,**kw): # "|ydeprecated|" # _deprecatedUtilsFunction('import_mesh_geometry','yade.import.gmsh') # import yade.ymport # return yade.ymport.stl(*args,**kw)
[docs]class TableParamReader(object): """Class for reading simulation parameters from text file. Each parameter is represented by one column, each parameter set by one line. Colums are separated by blanks (no quoting). First non-empty line contains column titles (without quotes). You may use special column named 'description' to describe this parameter set; if such colum is absent, description will be built by concatenating column names and corresponding values (``param1=34,param2=12.22,param4=foo``) * from columns ending in ``!`` (the ``!`` is not included in the column name) * from all columns, if no columns end in ``!``. Empty lines within the file are ignored (although counted); ``#`` starts comment till the end of line. Number of blank-separated columns must be the same for all non-empty lines. A special value ``=`` can be used instead of parameter value; value from the previous non-empty line will be used instead (works recursively). This class is used by :yref:`yade.utils.readParamsFromTable`. """
[docs] def __init__(self,file): "Setup the reader class, read data into memory." import re # read file in memory, remove newlines and comments; the [''] makes lines 1-indexed ll=[re.sub('\s*#.*','',l[:-1]) for l in ['']+open(file,'r').readlines()] # usable lines are those that contain something else than just spaces usableLines=[i for i in range(len(ll)) if not re.match(r'^\s*(#.*)?$',ll[i])] headings=ll[usableLines[0]].split() # use all values of which heading has ! after its name to build up the description string # if there are none, use all columns if not 'description' in headings: bangHeads=[h[:-1] for h in headings if h[-1]=='!'] or headings headings=[(h[:-1] if h[-1]=='!' else h) for h in headings] usableLines=usableLines[1:] # and remove headinds from usableLines values={} for l in usableLines: val={} for i in range(len(headings)): val[headings[i]]=ll[l].split()[i] values[l]=val lines=list(values.keys()); lines.sort() # replace '=' by previous value of the parameter for i,l in enumerate(lines): for j in list(values[l].keys()): if values[l][j]=='=': try: values[l][j]=values[lines[i-1]][j] except IndexError as KeyError: raise RuntimeError("The = specifier on line %d refers to nonexistent value on previous line?"%l) #import pprint; pprint.pprint(headings); pprint.pprint(values) # add descriptions, but if they repeat, append line number as well if not 'description' in headings: descs=set() for l in lines: dd=','.join(head.replace('!','')+'='+('%g'%values[head] if isinstance(values[l][head],float) else str(values[l][head])) for head in bangHeads).replace("'",'').replace('"','') if dd in descs: dd+='__line=%d__'%l values[l]['description']=dd descs.add(dd) self.values=values
[docs] def paramDict(self): """Return dictionary containing data from file given to constructor. Keys are line numbers (which might be non-contiguous and refer to real line numbers that one can see in text editors), values are dictionaries mapping parameter names to their values given in the file. The special value '=' has already been interpreted, ``!`` (bangs) (if any) were already removed from column titles, ``description`` column has already been added (if absent).""" return self.values
if __name__=="__main__": tryTable="""head1 important2! !OMP_NUM_THREADS! abcd 1 1.1 1.2 1.3 'a' 'b' 'c' 'd' ### comment # empty line 1 = = g """ file='/tmp/try-tbl.txt' f=open(file,'w') f.write(tryTable) f.close() from pprint import * pprint(TableParamReader(file).paramDict())
[docs]def runningInBatch(): 'Tell whether we are running inside the batch or separately.' import os return 'YADE_BATCH' in os.environ
[docs]def waitIfBatch(): 'Block the simulation if running inside a batch. Typically used at the end of script so that it does not finish prematurely in batch mode (the execution would be ended in such a case).' if runningInBatch(): O.wait()
[docs]def readParamsFromTable(tableFileLine=None,noTableOk=True,unknownOk=False,**kw): """ Read parameters from a file and assign them to __builtin__ variables. The format of the file is as follows (commens starting with # and empty lines allowed):: # commented lines allowed anywhere name1 name2 … # first non-blank line are column headings # empty line is OK, with or without comment val1 val2 … # 1st parameter set val2 val2 … # 2nd Assigned tags (the ``description`` column is synthesized if absent,see :yref:`yade.utils.TableParamReader`); O.tags['description']=… # assigns the description column; might be synthesized O.tags['params']="name1=val1,name2=val2,…" # all explicitly assigned parameters O.tags['defaultParams']="unassignedName1=defaultValue1,…" # parameters that were left at their defaults O.tags['d.id']=O.tags['id']+'.'+O.tags['description'] O.tags['id.d']=O.tags['description']+'.'+O.tags['id'] All parameters (default as well as settable) are saved using :yref:`yade.utils.saveVars`\ ``('table')``. :param tableFileLine: string attribute to define which line number (as seen in a text editor) from wich text file (with one value per blank-separated columns) to get the values from. A ':' should appear between the two informations, e.g. 'file.table:4' to read the 4th line from file.table file :param bool noTableOk: if False, raise exception if the file cannot be open; use default values otherwise :param bool unknownOk: do not raise exception if unknown column name is found in the file, and assign it as well :return: number of assigned parameters """ tagsParams=[] # dictParams is what eventually ends up in yade.params.table (default+specified values) dictDefaults,dictParams,dictAssign={},{},{} import os, builtins,re,math if not tableFileLine and ('YADE_BATCH' not in os.environ or os.environ['YADE_BATCH']==''): if not noTableOk: raise EnvironmentError("YADE_BATCH is not defined in the environment") O.tags['line']='l!' else: if not tableFileLine: tableFileLine=os.environ['YADE_BATCH'] env=tableFileLine.split(':') tableFile,tableLine=env[0],int(env[1]) allTab=TableParamReader(tableFile).paramDict() if tableLine not in allTab: raise RuntimeError("Table %s doesn't contain valid line number %d"%(tableFile,tableLine)) vv=allTab[tableLine] O.tags['line']='l%d'%tableLine O.tags['description']=vv['description'] O.tags['id.d']=O.tags['id']+'.'+O.tags['description']; O.tags['d.id']=O.tags['description']+'.'+O.tags['id'] # assign values specified in the table to python vars # !something cols are skipped, those are env vars we don't treat at all (they are contained in description, though) for col in list(vv.keys()): if col=='description' or col[0]=='!': continue if col not in list(kw.keys()) and (not unknownOk): raise NameError("Parameter `%s' has no default value assigned"%col) if vv[col]=='*': vv[col]=kw[col] # use default value for * in the table elif col in list(kw.keys()): kw.pop(col) # remove the var from kw, so that it contains only those that were default at the end of this loop #print 'ASSIGN',col,vv[col] tagsParams+=['%s=%s'%(col,vv[col])]; dictParams[col]=eval(vv[col],math.__dict__) # assign remaining (default) keys to python vars defaults=[] for k in list(kw.keys()): dictDefaults[k]=kw[k] defaults+=["%s=%s"%(k,kw[k])]; O.tags['defaultParams']=",".join(defaults) O.tags['params']=",".join(tagsParams) dictParams.update(dictDefaults) saveVars('table',loadNow=True,**dictParams) return len(tagsParams)
[docs]def psd(bins=5, mass=True, mask=-1): """Calculates particle size distribution. :param int bins: number of bins :param bool mass: if true, the mass-PSD will be calculated :param int mask: :yref:`Body.mask` for the body :return: * binsSizes: list of bin's sizes * binsProc: how much material (in percents) are in the bin, cumulative * binsSumCum: how much material (in units) are in the bin, cumulative binsSizes, binsProc, binsSumCum """ maxD = 0.0 minD = 0.0 for b in O.bodies: if (isinstance(b.shape,Sphere) and ((mask<0) or ((b.mask&mask)!=0))): if ((2*b.shape.radius) > maxD) : maxD = 2*b.shape.radius if (((2*b.shape.radius) < minD) or (minD==0.0)): minD = 2*b.shape.radius if (minD==maxD): print('Monodisperse packing with diameter =', minD,'. Not computing psd') return False #All particles are having the same size binsSizes = numpy.linspace(minD, maxD, bins+1) deltaBinD = (maxD-minD)/bins binsMass = numpy.zeros(bins) binsNumbers = numpy.zeros(bins) for b in O.bodies: if (isinstance(b.shape,Sphere) and ((mask<0) or ((b.mask&mask)!=0))): d=2*b.shape.radius basketId = int(math.floor( (d-minD) / deltaBinD ) ) if (d == maxD): basketId = bins-1 #If the diameter equals the maximal diameter, put the particle into the last bin binsMass[basketId] = binsMass[basketId] + b.state.mass #Put masses into the bin binsNumbers[basketId] = binsNumbers[basketId] + 1 #Put numbers into the bin binsProc = numpy.zeros(bins+1) binsSumCum = numpy.zeros(bins+1) i=1 for size in binsSizes[:-1]: if (mass): binsSumCum[i]+=binsSumCum[i-1]+binsMass[i-1] #Calculate mass else: binsSumCum[i]+=binsSumCum[i-1]+binsNumbers[i-1] #Calculate number of particles i+=1 if (binsSumCum[len(binsSumCum)-1] > 0): i=0 for l in binsSumCum: binsProc[i] = binsSumCum[i]/binsSumCum[len(binsSumCum)-1] i+=1 return binsSizes, binsProc, binsSumCum
[docs]class clumpTemplate(object): """Create a clump template by a list of relative radii and a list of relative positions. Both lists must have the same length. :param [float,float,...] relRadii: list of relative radii (minimum length = 2) :param [Vector3,Vector3,...] relPositions: list of relative positions (minimum length = 2) """ def __init__(self,relRadii=[],relPositions=[[],[]]): if (len(relRadii) != len(relPositions)): raise ValueError("Given lists must have same length! Given lists does not match clump template structure."); if (len(relRadii) < 2): raise ValueError("One or more of given lists for relative radii have length < 2! Given lists does not match clump template structure."); for ii in range(0,len(relPositions)): if len(relPositions[ii]) != 3: raise ValueError("One or more of given lists for relative positions do not have length of 3! Given lists does not match clump template structure."); for jj in range(ii,len(relPositions)): if ii != jj: if (relPositions[ii] == relPositions[jj]): raise ValueError("Two or more of given lists for relative positions are equal! Given lists does not match clump template structure."); self.numCM = len(relRadii) self.relRadii = relRadii self.relPositions = relPositions
[docs]def randomOrientation(): """ Returns (uniformly distributed) random orientation. Taken from `Eigen::Quaternion::UnitRandom() source code <https://eigen.tuxfamily.org/dox-devel/Quaternion_8h_source.html>`_. Uses standard Python random.random() function(s), you can :code:`random.seed()` it """ from math import pi,sqrt,sin,cos u1 = random.random() u2 = random.random() * pi u3 = random.random() * pi a = sqrt(1 - u1) b = sqrt(u1) return Quaternion(a*sin(u2),a*cos(u2),b*sin(u3),b*cos(u3))