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#!/usr/bin/env python
from gi.repository import v_sim
import traceback
def parseCNT(format, filename, data, iset, cancel):
print "test file: %s for VisuData: %s(%d)" % (filename, data, iset)
valid = False
try:
# Read the given file.
f = open(filename, "r")
desc = f.readline()
f.readline()
box = map(float, f.readline().split()) + \
map(float, f.readline().split()) + \
map(float, f.readline().split())
if len(box) != 9:
raise ValueError
elements = f.readline().split()
nElements = map(int, f.readline().split())
# From here, we consider that this file is indeed a VASP file.
valid = True
f.readline()
f.readline()
coords = []
for line in f.xreadlines():
coords.append(map(float, line.split()[:3]))
f.close()
allElements = []
for (ele, n) in zip(elements, nElements):
allElements += [ele, ] * n
# Pass the variables to V_Sim.
# Declare one set of data for this file.
data.setNSubset(1)
# Setup the box geomtry.
box = v_sim.Box.new_full(box, v_sim.BoxBoundaries.PERIODIC)
# Setting up the box geometry here make available to use the
# converting routines to go from reduced coordinates to cartesian.
data.setBox(box)
# Allocate the internal arrays for these elemnts and number of nodes.
data.allocateByNames(nElements, elements)
for (coord, ele) in zip(coords, allElements):
# For each node, add it with its coordinates
data.addNodeFromElementName(ele, coord, False);
# Set a commentry for this subset of data.
data.setDescription(desc.strip(), 0)
return True
except Exception as error:
traceback.print_exc()
return valid
return False
# Declare this new fileformat to V_Sim.
fmt = v_sim.DataLoader.new("VASP CNT files", ("*.cnt", "cnt.*"), False, parseCNT, 95)
v_sim.DataAtomicClass.addLoader(fmt)
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