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