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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8999 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-10-25 15:21:33 +00:00
parent fdce177203
commit f865058700
1 changed files with 7 additions and 12 deletions
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19
python/examples/demo.py
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@ -22,11 +22,6 @@ me = 0
#nprocs = pypar.size() #nprocs = pypar.size()
from lammps import lammps from lammps import lammps
from lammps import LMPINT as INT
from lammps import LMPDOUBLE as DOUBLE
from lammps import LMPIPTR as IPTR
from lammps import LMPDPTR as DPTR
from lammps import LMPDPTRPTR as DPTRPTR
lmp = lammps() lmp = lammps()
@ -36,9 +31,9 @@ lmp.file("in.demo")
if me == 0: print "\nPython output:" if me == 0: print "\nPython output:"
natoms = lmp.extract_global("natoms",DOUBLE) natoms = lmp.extract_global("natoms",0)
mass = lmp.extract_atom("mass",DPTR) mass = lmp.extract_atom("mass",2)
x = lmp.extract_atom("x",DPTRPTR) x = lmp.extract_atom("x",3)
print "Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0] print "Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0]
temp = lmp.extract_compute("thermo_temp",0,0) temp = lmp.extract_compute("thermo_temp",0,0)
@ -53,13 +48,13 @@ print "Velocity component from atom-style variable =",vy[1]
natoms = lmp.get_natoms() natoms = lmp.get_natoms()
print "Natoms from get_natoms =",natoms print "Natoms from get_natoms =",natoms
xc = lmp.get_coords() xc = lmp.gather_atoms("x",1,3)
print "Global coords from get_coords =",xc[0],xc[1],xc[31] print "Global coords from gather_atoms =",xc[0],xc[1],xc[31]
xc[0] = xc[0] + 1.0 xc[0] = xc[0] + 1.0
lmp.put_coords(xc) lmp.scatter_atoms("x",1,3,xc)
print "Changed x[0][0] via put_coords =",x[0][0] print "Changed x[0][0] via scatter_atoms =",x[0][0]
# uncomment if running in parallel via Pypar # uncomment if running in parallel via Pypar
#print "Proc %d out of %d procs has" % (me,nprocs), lmp #print "Proc %d out of %d procs has" % (me,nprocs), lmp