def test():
"""test code"""
testfile = "a666.data"
a = ReaxData(testfile)
b = a.parser()
c = LdhProject(b)
c.re1()
def test():
"""test code"""
testfile = "a666.data"
a = ReaxData(testfile)
b = a.parser()
c = LdhProject(b)
c.re1()
def read_data(datafile):
"""read data file
"""
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
b.assignEleTypes()
return b
def read_data():
datafile = "lammps.data"
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
return b
def read_data(datafile):
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
return b
def read_data():
datafile = "lammps.data"
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
return b
! file containing the atom types + diameters
! file containing the coordinates
! probe size in A
! number of insertions
! length of unitcell
! crystal density in g / cm3
! scale factor cut off
! surface atom cut off
! coordinatin files
! neighbor list files
"""
datafile = "lammps.data"
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
natoms = len(b.atoms)
pbc = b.pbc
o = open("cn.inp", "w")
lines = CN
lines = lines.replace("%natoms%", "%d"%natoms)
o.write(lines)
o.close()
o = open("sas.inp", "w")
lines = SAS
tokens = " ".join(["%.4f"%i for i in pbc[:3]])
def read_data(datafile):
a = ReaxData(datafile)
b = a.parser()
b.assignAtomTypes()
return b
""" Replace the Ca in CaO crystal to creat a Ca-rich LDO (Ca:Al=7:1)
This is for LDH project
"""
from data import ReaxData
from output_conf import toReaxLammps
from tools import LdhProject
for i in range(100):
testfile = "a666.data"
a = ReaxData(testfile)
b = a.parser()
c = LdhProject(b)
c.re_al = 8
c.re1()
b.assignAtomTypes()
toReaxLammps(b, "case%02d.data" % i)