Examples

Read trems of lammpsdata

import readlammpsdata as rld
lmp ="PVP.lmp"
trems = rld.read_terms(lmp)
print(trems)
"""output
['Masses', 'Pair Coeffs', 'Bond Coeffs', 'Angle Coeffs', 'Dihedral Coeffs', 'Improper Coeffs', 'Atoms # full', 'Bonds', 'Angles', 'Dihedrals', 'Impropers']
"""

Read data

Read “Atoms”

Atoms = rld.read_data(lmp,"Atoms")
# or Atoms = rld.read_data(lmp,"Atoms # full")
print(Atoms)
"""output
>>> Read data Atoms successfully !

     1      1      1 -0.35160000    1.000  1.00000  0.00000
     2      1      2 0.13720000   -0.337  1.00000  0.00000
     3      1      3 -0.79220000   -1.134  1.00000  1.11526
	...
    13      1     13 0.10870000    0.222  0.44931  2.64132
    14      1     14 0.11370000   -1.868  0.86334  4.30672
    15      1     15 0.11370000   -1.804 -0.58670  3.28942
    16      1     16 0.14040000   -3.408  1.94658  2.77089
    17      1     17 0.14040000   -3.873  0.22675  2.53818
"""

read “others trems” data

Masses = read_data(lmp, "Masses")
BondCoeffs = read_data(lmp, "Bond Coeffs")
AngleCoeffs = read_data(lmp, "Angle Coeffs")
DihedralCoeffs = read_data(lmp, "Dihedral Coeffs")
...

Read Box size

xyz = rld.read_box(lmp)
lx = xyz["xhi"]-xyz["xlo"]
ly = xyz["yhi"]-xyz["ylo"]
lz = xyz["zhi"]-xyz["zlo"]
print(xyz)
print(lx,ly,lz)
"""
{'xlo': -3.87301, 'xhi': 46.12699, 'ylo': -0.5867, 'yhi': 49.4133, 'zlo': -0.95115, 'zhi': 49.04885}
50.0 50.0 50.0
"""

lx = rld.read_len(lmp,"x")
ly = rld.read_len(lmp,"y")
lz = rld.read_len(lmp,"z")
print(lx,ly,lz)
"""
>>> Read data Header successfully !
>>> Read size of x direction successfully !
>>> Read data Header successfully !
>>> Read size of y direction successfully !
>>> Read data Header successfully !
>>> Read size of z direction successfully !
50.0 50.0 50.0
"""

Read atomic infos

Number of atoms:

Natoms = rld.read_atom_info(lmp,"atoms")
print("Number of atoms is %s" %Natoms)

"""
>>> Read data Header successfully !
>>> Read data Header successfully !
Number of atoms is 17
"""

Number of bonds:

Nbonds = rld.read_atom_info(lmp,"bonds")
print("Number of bonds is %s" %Nbonds)
"""
>>> Read data Header successfully !
>>> Read data Header successfully !
Number of bonds is 17
"""

Number of angles, dihedrals, impropers, same as above

Read charges

charges = rld.read_charges(lmp)
print("Charges of atoms are %s" %charges)
print(round(sum(charges),6))
"""
>>> Read charges successfully !
Charges of atoms are [-0.3516  0.1372 -0.7922  0.1074 -0.2058 -0.2204  0.5562 -0.4121  0.1379  0.1379  0.1799  0.1087  0.1087  0.1137  0.1137  0.1404  0.1404]
-0.0
"""

Read volume

vol = rld.read_vol(lmp)
print(vol)
"""
>>> Read data Header successfully !
>>> Read size of x direction successfully !
>>> Read data Header successfully !
>>> Read size of y direction successfully !
>>> Read data Header successfully !
>>> Read size of z direction successfully !
>>> Read volume of system successfully !
125.0
"""

Sort lmp

rld.sort_lmp("PVP.lmp","PVP_sort.lmp")

lammpsdata to xyz

rld.lmp2xyz("PVP.lmp","PVP.xyz")
"""
---------------------  Program Start  ---------------------
>>> Read data Masses successfully !
>>> Convert the id masses to element list successfully !
>>> Read the id masses and element dicts successfully !
>>> Read data Atoms successfully !
>>> Convert lammps data (lmp) file to xyz file successfully !
-------------------- Run time: 0.04 s  --------------------
"""

lammpsdata to lammpstrj

rld.lmp2lammpstrj(lmp,"PVP.lammpstrj")
"""
---------------------  Program Start  ---------------------
>>> Read data Masses successfully !
>>> Convert the id masses to element list successfully !
>>> Read the id masses and element dicts successfully !
>>> Read data Atoms successfully !
>>> Read data Header successfully !
>>> Convert lammps data (lmp) file to lammpstrj file successfully !
-------------------- Run time: 0.0 s  --------------------
"""

others

to be continued