def load(fullfilename):
filedir, fileprefix, fileext = path_split(fullfilename)
file = open(fullfilename, 'r')
#
# Initialize atom data
#
material = Material(fileprefix)
material.name = fileprefix
material.towhee_options = None
#
# These 2 are at the beginning of every file format
# Random Number Seed
#
line = file.readline()
line = file.readline()
randomseed = int(line.strip())
#
# Input Format
#
line = file.readline()
templine = file.readline()
line = templine.strip()
iformat = line[1:-1]
# 3 different input formats
if iformat == "Towhee":
towhee = load_towhee_file(file)
if towhee:
towhee.set_randomseed(randomseed)
elif iformat == "LAMMPS":
# Close towhee_input file and open lammps_data
file.close()
towhee = load_lammp_file(filedir)
elif iformat == "Database":
towhee = load_database_file(file, filedir)
else:
print "Invalid format: " + iformat
material.towhee_options = towhee
return material
def new():
material = Material("towhee_input")
material.towhee_options = TowheeInput()
material.towhee_options.append_nmolectyp(1)
material.towhee_options.append_chempot("")
material.towhee_options.append_chempotperstep("10")
material.towhee_options.append_ff_filename("")
material.towhee_options.set_initstyle([[""]])
material.towhee_options.set_initlattice([[""]])
material.towhee_options.set_initmol([[1]])
hm = material.towhee_options.create_hmatrix()
material.towhee_options.append_hmatrix(hm)
material.towhee_options.append_inix(1)
material.towhee_options.append_iniy(1)
material.towhee_options.append_iniz(1)
material.towhee_options.append_inimix(0)
material.towhee_options.append_box_number_density("")
material.towhee_options.set_cmix_npair(1)
material.towhee_options.append_cmix_pair_list("")
mcm = material.towhee_options.get_rb2bmtm()
mcm.append_pm2rbswmt("1.00d0")
material.towhee_options.set_rb2bmtm(mcm)
mcm = material.towhee_options.get_cb2bmtm()
mcm.append_pm2cbswmt("1.00d0")
material.towhee_options.set_cb2bmtm(mcm)
mcm = material.towhee_options.get_cbgcidm()
mcm.append_pmuvtcbmt("1.00d0")
material.towhee_options.set_cbgcidm(mcm)
mcm = material.towhee_options.get_cbsbmrm()
mcm.append_pm1cbswmt("1.00d0")
material.towhee_options.set_cbsbmrm(mcm)
mcm = material.towhee_options.get_avbmt1()
mcm.append_pmavb1mt("1.00d0")
mcm.append_pmavb1ct(["1.00d0"])
material.towhee_options.set_avbmt1(mcm)
mcm = material.towhee_options.get_avbmt2()
mcm.append_pmavb2mt("1.00d0")
mcm.append_pmavb2ct(["1.00d0"])
material.towhee_options.set_avbmt2(mcm)
mcm = material.towhee_options.get_avbmt3()
mcm.append_pmavb3mt("1.00d0")
mcm.append_pmavb3ct(["1.00d0"])
material.towhee_options.set_avbmt3(mcm)
mcm = material.towhee_options.get_cbpmr()
mcm.append_pmcbmt("1.00d0")
mcm.append_pmall("1.00d0")
material.towhee_options.set_cbpmr(mcm)
mcm = material.towhee_options.get_cbpbr()
mcm.append_pmbkmt("1.00d0")
material.towhee_options.set_cbpbr(mcm)
mcm = material.towhee_options.get_tpm()
mcm.append_pmpivmt("1.00d0")
material.towhee_options.set_tpm(mcm)
mcm = material.towhee_options.get_crnmoanpb()
mcm.append_pmcrmt("1.00d0")
material.towhee_options.set_crnmoanpb(mcm)
mcm = material.towhee_options.get_crnmoa3pbs()
mcm.append_pmcrbmt("1.00d0")
material.towhee_options.set_crnmoa3pbs(mcm)
mcm = material.towhee_options.get_psm()
mcm.append_pmplanebox("1.00d0")
material.towhee_options.set_psm(mcm)
mcm = material.towhee_options.get_rsm()
mcm.append_pmrowbox("1.00d0")
material.towhee_options.set_rsm(mcm)
mcm = material.towhee_options.get_isatm()
mcm.append_pmtamt("1.00d0")
material.towhee_options.set_isatm(mcm)
mcm = material.towhee_options.get_cofmmtm()
mcm.append_pmtcmt("1.00d0")
material.towhee_options.set_cofmmtm(mcm)
mcm = material.towhee_options.get_ratcomm()
mcm.append_pmromt("1.00d0")
material.towhee_options.set_ratcomm(mcm)
material.towhee_options.append_nch_nb_one(10)
material.towhee_options.append_nch_nb(10)
material.towhee_options.append_nch_tor_out(10)
material.towhee_options.append_nch_tor_in(10)
material.towhee_options.append_nch_tor_in_con(100)
material.towhee_options.append_nch_bend_a(1000)
material.towhee_options.append_nch_bend_b(1000)
material.towhee_options.append_nch_vib(1000)
inp = material.towhee_options.create_input(4)
material.towhee_options.append_input(inp)
return material
