diff --git a/examples/python/in.fix_python_invoke_neighlist b/examples/python/in.fix_python_invoke_neighlist index 50f1d52c33..211d444b29 100644 --- a/examples/python/in.fix_python_invoke_neighlist +++ b/examples/python/in.fix_python_invoke_neighlist @@ -20,7 +20,7 @@ neigh_modify every 20 delay 0 check no python post_force_callback here """ from __future__ import print_function -from lammps import lammps +from lammps import lammps, LAMMPS_INT def post_force_callback(lmp, v): try: @@ -35,9 +35,9 @@ def post_force_callback(lmp, v): #mylist = L.get_neighlist(0) mylist = L.find_pair_neighlist("lj/cut", request=0) print(pid_prefix, mylist) - nlocal = L.extract_global("nlocal", 0) - nghost = L.extract_global("nghost", 0) - ntypes = L.extract_global("ntypes", 0) + nlocal = L.extract_global("nlocal", LAMMPS_INT) + nghost = L.extract_global("nghost", LAMMPS_INT) + ntypes = L.extract_global("ntypes", LAMMPS_INT) mass = L.numpy.extract_atom_darray("mass", ntypes+1) atype = L.numpy.extract_atom_iarray("type", nlocal+nghost) x = L.numpy.extract_atom_darray("x", nlocal+nghost, dim=3) diff --git a/examples/python/py_nve.py b/examples/python/py_nve.py index 79331528b1..27e6d91558 100644 --- a/examples/python/py_nve.py +++ b/examples/python/py_nve.py @@ -1,12 +1,12 @@ from __future__ import print_function -import lammps +from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE import ctypes import traceback import numpy as np class LAMMPSFix(object): def __init__(self, ptr, group_name="all"): - self.lmp = lammps.lammps(ptr=ptr) + self.lmp = lammps(ptr=ptr) self.group_name = group_name class LAMMPSFixMove(LAMMPSFix): @@ -39,14 +39,14 @@ class NVE(LAMMPSFixMove): assert(self.group_name == "all") def init(self): - dt = self.lmp.extract_global("dt", 1) - ftm2v = self.lmp.extract_global("ftm2v", 1) - self.ntypes = self.lmp.extract_global("ntypes", 0) + dt = self.lmp.extract_global("dt", LAMMPS_DOUBLE) + ftm2v = self.lmp.extract_global("ftm2v", LAMMPS_DOUBLE) + self.ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT) self.dtv = dt self.dtf = 0.5 * dt * ftm2v def initial_integrate(self, vflag): - nlocal = self.lmp.extract_global("nlocal", 0) + nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT) mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) @@ -59,7 +59,7 @@ class NVE(LAMMPSFixMove): x[i,:] += self.dtv * v[i,:] def final_integrate(self): - nlocal = self.lmp.extract_global("nlocal", 0) + nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT) mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) @@ -77,15 +77,15 @@ class NVE_Opt(LAMMPSFixMove): assert(self.group_name == "all") def init(self): - dt = self.lmp.extract_global("dt", 1) - ftm2v = self.lmp.extract_global("ftm2v", 1) - self.ntypes = self.lmp.extract_global("ntypes", 0) + dt = self.lmp.extract_global("dt", LAMMPS_DOUBLE) + ftm2v = self.lmp.extract_global("ftm2v", LAMMPS_DOUBLE) + self.ntypes = self.lmp.extract_global("ntypes", LAMMPS_INT) self.dtv = dt self.dtf = 0.5 * dt * ftm2v self.mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) def initial_integrate(self, vflag): - nlocal = self.lmp.extract_global("nlocal", 0) + nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT) atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) x = self.lmp.numpy.extract_atom_darray("x", nlocal, dim=3) v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) @@ -102,13 +102,12 @@ class NVE_Opt(LAMMPSFixMove): x[:,d] += dtv * v[:,d] def final_integrate(self): - nlocal = self.lmp.extract_global("nlocal", 0) + nlocal = self.lmp.extract_global("nlocal", LAMMPS_INT) mass = self.lmp.numpy.extract_atom_darray("mass", self.ntypes+1) atype = self.lmp.numpy.extract_atom_iarray("type", nlocal) v = self.lmp.numpy.extract_atom_darray("v", nlocal, dim=3) f = self.lmp.numpy.extract_atom_darray("f", nlocal, dim=3) dtf = self.dtf - dtv = self.dtv mass = self.mass dtfm = dtf / np.take(mass, atype) diff --git a/python/examples/demo.py b/python/examples/demo.py index 5d2b62fee3..15337fd15f 100755 --- a/python/examples/demo.py +++ b/python/examples/demo.py @@ -16,7 +16,7 @@ if len(argv) != 1: print("Syntax: demo.py") sys.exit() -from lammps import lammps +from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE, LAMMPS_DOUBLE2D, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM lmp = lammps() # test out various library functions after running in.demo @@ -25,18 +25,18 @@ lmp.file("in.demo") print("\nPython output:") -natoms = lmp.extract_global("natoms",0) -mass = lmp.extract_atom("mass",2) -x = lmp.extract_atom("x",3) +natoms = lmp.extract_global("natoms", LAMMPS_INT) +mass = lmp.extract_atom("mass", LAMMPS_DOUBLE) +x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) 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", LMP_STYLE_GLOBAL, LAMMPS_INT) print("Temperature from compute =",temp) -eng = lmp.extract_variable("eng",None,0) +eng = lmp.extract_variable("eng",None, LMP_VAR_EQUAL) print("Energy from equal-style variable =",eng) -vy = lmp.extract_variable("vy","all",1) +vy = lmp.extract_variable("vy","all", LMP_VAR_ATOM) print("Velocity component from atom-style variable =",vy[1]) vol = lmp.get_thermo("vol") diff --git a/python/examples/mc.py b/python/examples/mc.py index fb2bfabab9..c42d7e7e78 100755 --- a/python/examples/mc.py +++ b/python/examples/mc.py @@ -27,7 +27,7 @@ if len(argv) != 2: infile = sys.argv[1] -from lammps import lammps +from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE2D, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL lmp = lammps() # run infile one line at a time @@ -42,14 +42,14 @@ lmp.command("variable e equal pe") lmp.command("run 0") -natoms = lmp.extract_global("natoms",0) -emin = lmp.extract_compute("thermo_pe",0,0) / natoms +natoms = lmp.extract_global("natoms",LAMMPS_INT) +emin = lmp.extract_compute("thermo_pe",LMP_STYLE_GLOBAL,LAMMPS_INT) / natoms lmp.command("variable emin equal $e") # disorder the system # estart = initial energy -x = lmp.extract_atom("x",3) +x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) for i in range(natoms): x[i][0] += deltaperturb * (2*random.random()-1) @@ -58,10 +58,10 @@ for i in range(natoms): lmp.command("variable elast equal $e") lmp.command("thermo_style custom step v_emin v_elast pe") lmp.command("run 0") -x = lmp.extract_atom("x",3) +x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) lmp.command("variable elast equal $e") -estart = lmp.extract_compute("thermo_pe",0,0) / natoms +estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms # loop over Monte Carlo moves # extract x after every run, in case reneighboring changed ptr in LAMMPS @@ -78,8 +78,8 @@ for i in range(nloop): x[iatom][1] += deltamove * (2*random.random()-1) lmp.command("run 1 pre no post no") - x = lmp.extract_atom("x",3) - e = lmp.extract_compute("thermo_pe",0,0) / natoms + x = lmp.extract_atom("x", LAMMPS_DOUBLE2D) + e = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms if e <= elast: elast = e @@ -96,10 +96,10 @@ for i in range(nloop): # final energy and stats lmp.command("variable nbuild equal nbuild") -nbuild = lmp.extract_variable("nbuild",None,0) +nbuild = lmp.extract_variable("nbuild", None, LMP_VAR_EQUAL) lmp.command("run 0") -estop = lmp.extract_compute("thermo_pe",0,0) / natoms +estop = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms print("MC stats:") print(" starting energy =",estart)