示例#1
0
def main():
  # tests
  print ""
  a = neutron(neutron_mass_u, neutron_eC_charge)
  b = proton(proton_mass_u, proton_eC_charge)
  print a
  print b
  print ""
  print str(a.charge)
  print str(b.charge)
  get_info_test = get_info(40.5,15.0)
  density_count = density(get_info_test.mass, get_info_test.Volume)
  print density_count
  Ag_relative_mass = relative_atomic_mass(Ag.atomic_mass, Ag.stable_with)
  print str(km.val) + "km = " + str(km_to_m) + "m"
  nucleus_a = Nucleus(Ag.protons_num,Ag.neutrons_num[0])
  print str(nucleus_a.nucleon_protons) + " " + str(nucleus_a.nucleon_neutrons)
  atom_a = atom([nucleus_a.nucleon_protons, nucleus_a.nucleon_neutrons], nucleus_a.nucleon_protons)
  print str(atom_a.electrons) + " " + str(atom_a.nucleus[1])
  print ""
示例#2
0
def main():
  # tests
  if args.chtest == True:
    print ""
    a = neutron(neutron_mass_u, neutron_eC_charge)
    b = proton(proton_mass_u, proton_eC_charge)
    print a
    print b
    print ""
    print str(a.charge)
    print str(b.charge)
    get_info_test = get_info(40.5,15.0)
    density_count = density(get_info_test.mass, get_info_test.Volume)
    print density_count
    Ag_relative_mass = relative_atomic_mass(Ag.atomic_mass, Ag.stable_with)
    print str(km.val) + "km = " + str(km_to_m) + "m"
    nucleus_a = Nucleus(Ag.protons_num,Ag.neutrons_num[0])
    print str(nucleus_a.nucleon_protons) + " " + str(nucleus_a.nucleon_neutrons)
    atom_a = atom([nucleus_a.nucleon_protons, nucleus_a.nucleon_neutrons], nucleus_a.nucleon_protons)
    print str(atom_a.electrons) + " " + str(atom_a.nucleus[1])
    print ""
  else
    print "Enter `help`"
示例#3
0
from atom import *
atom_list = {}
class Molecule:
  def __init__(self, chem_el_xx, full_molecule = ""):
    self.chem_el_xx = chem_el_xx
    #chem_el_xx = local;
    #damn; kinda wierd way to do it
    chem_el_xx == chem_el_x
    self.full_molecule = full_molecule
    atom_list[chem_el_xx.name] = chem_el_xx.num_of_atoms
    full_molecule == str(chem_el_xx.name) + str(chem_el_xx.num_of_atoms)

H_molecule = atom([1,0],1)
H_molecule.chem_el_x(H,2)
H_molecule_out = Molecule(H,"")

示例#4
0
from atom import *
atom_list = {}


class Molecule:
    def __init__(self, chem_el_xx, full_molecule=""):
        self.chem_el_xx = chem_el_xx
        #chem_el_xx = local;
        #damn; kinda wierd way to do it
        chem_el_xx == chem_el_x
        self.full_molecule = full_molecule
        atom_list[chem_el_xx.name] = chem_el_xx.num_of_atoms
        full_molecule == str(chem_el_xx.name) + str(chem_el_xx.num_of_atoms)


H_molecule = atom([1, 0], 1)
H_molecule.chem_el_x(H, 2)
H_molecule_out = Molecule(H, "")
示例#5
0
import numpy as np

with open("./practice_1/cartesian.gjf", "r") as f:
    lines = f.readlines()
print lines
'''
read atom number.
set a Dist, in which every element represent a ...
'''
atomNumber = int(lines[0])
Dict = {}
'''
complete atoms import.
'''
for i in range(atomNumber):
    Dict[(i)] = atom()
    Dict[(i)].readCoordinate(lines[i + 2].strip())
    print Dict[(i)].Atom, Dict[(i)].getCoordinate()
'''
complete vectors and import.
'''
for i in range(atomNumber):
    for j in range(i + 1, atomNumber):
        Dict[(j, i)] = vector()
        Dict[(j, i)].readCoordinateForSecondAtom(lines[j + 2].strip())
        Dict[(j, i)].readCoordinate(lines[i + 2].strip())
        #        print "vector of ", Dict[(j,i)].Atom, "->", Dict[(j,i)].secondAtom, "is", \
        #            Dict[(j,i)].calculateVector()
        #        print "distance between", Dict[(j,i)].Atom, "and", Dict[(j,i)].secondAtom, "is", \
        #            Dict[(j,i)].calculateVectorLength()
        for k in range(j + 1, atomNumber):