예제 #1
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def test():
    """test code"""
    testfile = "a666.data"
    a = ReaxData(testfile)
    b = a.parser()
    c = LdhProject(b)
    c.re1()
예제 #2
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def test():
    """test code"""
    testfile = "a666.data"
    a = ReaxData(testfile)
    b = a.parser()
    c = LdhProject(b)
    c.re1()
예제 #3
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파일: add.py 프로젝트: tarbaig/simpy
def read_data(datafile):
    """read data file
    """
    a = ReaxData(datafile)
    b = a.parser()
    b.assignAtomTypes()
    b.assignEleTypes()
    return b
예제 #4
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파일: cut_half.py 프로젝트: tarbaig/simpy
def read_data():
    datafile = "lammps.data"
    a = ReaxData(datafile)
    b = a.parser()
    b.assignAtomTypes()
    return b
예제 #5
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def read_data(datafile):
    a = ReaxData(datafile)
    b = a.parser()
    b.assignAtomTypes()
    return b
예제 #6
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def read_data():
    datafile = "lammps.data"
    a = ReaxData(datafile)
    b = a.parser()
    b.assignAtomTypes()
    return b
예제 #7
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파일: gen.py 프로젝트: erinshawusc/simpy

! 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]])
예제 #8
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파일: gether.py 프로젝트: erinshawusc/simpy
def read_data(datafile):
    a = ReaxData(datafile)
    b = a.parser()
    b.assignAtomTypes()
    return b
예제 #9
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파일: e_t_ldh.py 프로젝트: tarbaig/simpy
""" 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)