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87 lines
2.1 KiB
Python
87 lines
2.1 KiB
Python
# Pizza.py toolkit, www.cs.sandia.gov/~sjplimp/pizza.html
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# Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
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#
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# Copyright (2005) Sandia Corporation. Under the terms of Contract
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# DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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# certain rights in this software. This software is distributed under
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# the GNU General Public License.
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# histo tool
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oneline = "Particle density histogram from a dump"
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docstr = """
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h = histo(d) d = dump/cdump object
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x,y = h.compute('x',N,lo,hi) compute histogram in dim with N bins
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lo/hi are optional, if not used histo will be over entire box
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"""
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# History
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# 12/05, Steve Plimpton (SNL): original version
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# ToDo list
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# Variables
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# data = dump object
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# Imports and external programs
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# Class definition
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class histo:
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# --------------------------------------------------------------------
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def __init__(self,data):
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self.data = data
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# --------------------------------------------------------------------
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def compute(self,dim,nbins,lo=None,hi=None):
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if dim == 'x': idim = 2
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elif dim == 'y': idim = 3
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elif dim == 'z': idim = 4
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else: raise StandardError,"illegal dim value"
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y = nbins*[0]
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count = 0
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n = flag = 0
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while 1:
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which,time,flag = self.data.iterator(flag)
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if flag == -1: break
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time,box,atoms,bonds,tris,lines = self.data.viz(which)
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if not lo:
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if dim == 'x':
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lo = box[0]
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hi = box[3]
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elif dim == 'y':
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lo = box[1]
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hi = box[4]
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elif dim == 'z':
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lo = box[2]
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hi = box[5]
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delta = (hi-lo) / nbins;
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invdelta = 1.0/delta
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for atom in atoms:
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coord = atom[idim]
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ibin = int((coord-lo) * invdelta)
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if ibin < 0 or ibin >= nbins: continue
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y[ibin] += 1
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count += 1
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n += 1
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x = nbins*[0]
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for i in xrange(nbins): x[i] = (i+0.5)*delta
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print "histogram snapshots = ",n
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print "histogram counts (per snap) = %d (%g)" % (count,float(count)/n)
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print "histogram bounds = ",lo,hi
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return x,y
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