ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8631 f3b2605a-c512-4ea7-a41b-209d697bcdaa

Browse Source
This commit is contained in:
sjplimp
2012-08-13 22:13:23 +00:00
parent 6f4f134d4d
commit 8df0f9c2e6
1 changed files with 35 additions and 37 deletions
Download Patch File Download Diff File Expand all files Collapse all files

62
python/lammps.py
View File

@ -16,12 +16,6 @@
import types import types
from ctypes import * from ctypes import *
LMPINT = 0
LMPDOUBLE = 1
LMPIPTR = 2
LMPDPTR = 3
LMPDPTRPTR = 4
class lammps: class lammps:
def __init__(self,name="",cmdargs=None): def __init__(self,name="",cmdargs=None):
@ -65,30 +59,26 @@ class lammps:
self.lib.lammps_command(self.lmp,cmd) self.lib.lammps_command(self.lmp,cmd)
def extract_global(self,name,type): def extract_global(self,name,type):
if type == LMPDOUBLE: if type == 0:
self.lib.lammps_extract_global.restype = POINTER(c_double)
ptr = self.lib.lammps_extract_global(self.lmp,name)
return ptr[0]
if type == LMPINT:
self.lib.lammps_extract_global.restype = POINTER(c_int) self.lib.lammps_extract_global.restype = POINTER(c_int)
elif type == 1:
self.lib.lammps_extract_global.restype = POINTER(c_double)
else: return None
ptr = self.lib.lammps_extract_global(self.lmp,name) ptr = self.lib.lammps_extract_global(self.lmp,name)
return ptr[0] return ptr[0]
return None
def extract_atom(self,name,type): def extract_atom(self,name,type):
if type == LMPDPTRPTR: if type == 0:
self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
ptr = self.lib.lammps_extract_atom(self.lmp,name)
return ptr
if type == LMPDPTR:
self.lib.lammps_extract_atom.restype = POINTER(c_double)
ptr = self.lib.lammps_extract_atom(self.lmp,name)
return ptr
if type == LMPIPTR:
self.lib.lammps_extract_atom.restype = POINTER(c_int) self.lib.lammps_extract_atom.restype = POINTER(c_int)
elif type == 0:
self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_int))
elif type == 2:
self.lib.lammps_extract_atom.restype = POINTER(c_double)
elif type == 3:
self.lib.lammps_extract_atom.restype = POINTER(POINTER(c_double))
else: return None
ptr = self.lib.lammps_extract_atom(self.lmp,name) ptr = self.lib.lammps_extract_atom(self.lmp,name)
return ptr return ptr
return None
def extract_compute(self,id,style,type): def extract_compute(self,id,style,type):
if type == 0: if type == 0:
@ -150,18 +140,26 @@ class lammps:
return result return result
return None return None
# return total number of atoms in system
def get_natoms(self): def get_natoms(self):
return self.lib.lammps_get_natoms(self.lmp) return self.lib.lammps_get_natoms(self.lmp)
def get_coords(self): # return vector of atom properties gathered across procs, ordered by atom ID
nlen = 3 * self.lib.lammps_get_natoms(self.lmp)
coords = (c_double*nlen)()
self.lib.lammps_get_coords(self.lmp,coords)
return coords
# assume coords is an array of c_double, as created by get_coords() def gather_atoms(self,name,type,count):
# could check if it is some other Python object and create c_double array? natoms = self.lib.lammps_get_natoms(self.lmp)
# constructor for c_double array can take an arg to use to fill it? if type == 0:
data = ((count*natoms)*c_double)()
self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
elif type == 1:
data = ((count*natoms)*c_double)()
self.lib.lammps_gather_atoms(self.lmp,name,type,count,data)
else: return None
return data
def put_coords(self,coords): # scatter vector of atom properties across procs, ordered by atom ID
self.lib.lammps_put_coords(self.lmp,coords) # assume vector is of correct type and length, as created by gather_atoms()
def scatter_atoms(self,name,type,count,data):
self.lib.lammps_scatter_atoms(self.lmp,name,type,count,data)