def main():
parser = argparse.ArgumentParser()
parser.add_argument("fname",
default="ffield",
nargs="?",
help="force field file name")
parser.add_argument("-D", action="store_true", help="Debug the code")
parser.add_argument("-trans",
action="store_true",
help="transform ffield to more readable format")
parser.add_argument("-params",
action="store_true",
help="generate params for training")
parser.add_argument("-complete",
action="store_true",
help="complete the off table")
parser.add_argument(
"-type",
nargs=1,
type=int,
help="Force field type: 0 for vdw; 1 for lg_inner wall")
parser.add_argument("-checkout",
nargs='+',
help="check out the force field")
parser.add_argument("-check",
action="store_true",
help="check the force field")
args = parser.parse_args()
#print b.getBondDist(3,2)
fname = args.fname
assert os.path.exists(fname)
if args.D:
DEBUG = 1
if args.type:
ntype = args.type[0]
else:
ntype = 0
print "Note: Using default force field type"
ff = Ffield(fname, ntype)
if args.trans:
ff.toEquation()
if args.params:
ff.toParams()
if args.complete:
ff.completeOff()
toFfield(ff)
if args.checkout:
atoms = args.checkout
ff2 = ff.checkout(atoms)
toFfield(ff2)
if args.check:
ff.checkRedudant()
def main():
parser = argparse.ArgumentParser()
parser.add_argument("fname", default="ffield", nargs="?", help="force field file name")
parser.add_argument("-D", action="store_true", help="Debug the code")
parser.add_argument("-trans", action="store_true", help="transform ffield to more readable format")
parser.add_argument("-params", action="store_true", help="generate params for training")
parser.add_argument("-complete", action="store_true", help="complete the off table")
parser.add_argument("-type", nargs=1, type=int, help="Force field type: 0 for vdw; 1 for lg_inner wall")
parser.add_argument("-checkout", nargs='+', help="check out the force field")
parser.add_argument("-check", action="store_true", help="check the force field")
args = parser.parse_args()
#print b.getBondDist(3,2)
fname = args.fname
assert os.path.exists(fname)
if args.D:
DEBUG = 1
if args.type:
ntype = args.type[0]
else:
ntype = 0
print "Note: Using default force field type"
ff = Ffield(fname, ntype)
if args.trans:
ff.toEquation()
if args.params:
ff.toParams()
if args.complete:
ff.completeOff()
toFfield(ff)
if args.checkout:
atoms = args.checkout
ff2 = ff.checkout(atoms)
toFfield(ff2)
if args.check:
ff.checkRedudant()
def test():
fname = "ffield"
ntype = 0
ff = Ffield(fname, ntype)
ff2 = ff.checkout()
toFfield(ff2)
n = int(input("parameter to change: "))
temp = float(t[nt][n]) #r0 in eq (2)
scale = float(input("scale factor: "))
flag = input("Continue:yes(1);no(0): ")
if int(flag):
# Increase
if not os.path.exists("in"):
os.mkdir("in")
os.chdir("in")
increase = 1.0 + scale
t[nt][n] = "%.4f"%(temp*increase)
toFfield(ff, "ffield")
os.system("bash ./run.sh")
os.chdir("..")
# Original
if not os.path.exists("or"):
os.mkdir("or")
os.chdir("or")
origin = 1.0
t[nt][n] = "%.4f"%(temp*origin)
toFfield(ff, "ffield")
os.system("bash ./run.sh")
os.chdir("..")
# Decrease
if not os.path.exists("de"):
os.mkdir("de")
os.chdir("de")
n = int(raw_input("parameter to change: "))
temp = float(t[nt][n]) #r0 in eq (2)
scale = float(raw_input("scale factor: "))
flag = raw_input("Continue:yes(1);no(0): ")
if int(flag):
# Increase
if not os.path.exists("in"):
os.mkdir("in")
os.chdir("in")
increase = 1.0 + scale
t[nt][n] = "%.4f"%(temp*increase)
toFfield(ff, "ffield")
os.system("bash ./run.sh")
os.chdir("..")
# Original
if not os.path.exists("or"):
os.mkdir("or")
os.chdir("or")
origin = 1.0
t[nt][n] = "%.4f"%(temp*origin)
toFfield(ff, "ffield")
os.system("bash ./run.sh")
os.chdir("..")
# Decrease
if not os.path.exists("de"):
os.mkdir("de")
os.chdir("de")
def test1():
fname = "ffield"
ntype = 0
ff = Ffield(fname, ntype)
ff2 = ff.checkout()
toFfield(ff2)
import os
from ffield import Ffield
from output_ff import toFfield
ff = Ffield("ffield")
toFfield(ff, "ffield.new")
