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#!/usr/bin/env python3
#
# Copyright 2009-2023 The VOTCA Development Team (http://www.votca.org)
#
# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
#
import argparse
import sys
import re
import pickle
import os
class state:
"""state class"""
def __init__(self):
self.state = "Undefined"
self.parameters = []
self.solutions = []
self.comments = ""
def read(self, filename):
statefile = open(filename)
for line in statefile:
m = re.match("^#State = \s*(\S*)", line)
if m:
self.state = m.group(1)
elif re.match("^#", line):
self.comments += line
else:
if len(line.strip()) == 0:
continue
try:
li = line.split()
array = numpy.array([numpy.float64(i)
for i in line.split()[0:-1]])
except:
sys.exit("paramter set ("+line.strip() +
") contains a non-numerical value")
self.parameters.append(array[0:-1])
self.solutions.append(array[-1])
if self.state != "Initialization" and not re.match("^(complete|try)$", li[-1]):
sys.exit(
"We can only handle parameter sets flagged with Complete or Try and we found '"+li[-1]+"'")
statefile.close()
self.comments = self.comments.strip()
if self.state == "Undefined":
sys.exit("Could not fetch state from :"+filename)
l = len(self.parameters[0])
for i in range(1, len(self.parameters)):
if len(self.parameters[i]) != l:
sys.exit("Length of parameter set " +
str(i+1)+" mismatched previous one")
def write(self, filename):
statefile = open(filename, "w+")
statefile.write("#State = "+self.state+"\n")
statefile.write(self.comments+"\n")
for i in range(len(self.parameters)):
for j in range(len(self.parameters[i])):
statefile.write('%e' % self.parameters[i][j]+" ")
statefile.write(str(self.solutions[i])+" pending\n")
statefile.close()
usage = "usage: %prog [options] statefile-in statefile-out"
parser = argparse.ArgumentParser(description=usage)
parser.add_argument("--eps", dest="eps", metavar="EPS", type=float,
help="tolerance for initialization", default=0.1)
(options, args) = parser.parse_known_args()
try:
import cma
except:
sys.exit(
"cma module could not be imported, please make sure to cma.py in your PYTHONPATH.")
try:
import numpy
except:
sys.exit("Could not import numpy modules used by cma")
if len(args) != 2:
sys.exit("two statefile required as parameters")
current_state = state()
current_state.read(args[0])
print("We are in State '", current_state.state, "' with parameters\n",
current_state.parameters, "solutions: ", current_state.solutions)
if current_state.state == "Initialization":
if len(current_state.parameters) != 1:
sys.exit(
"In Initialization step the state file should contain only one set (line)")
if 'CSG_RUNTEST' in os.environ:
opts = cma.CMAOptions()
opts.set('seed', 1984)
es = cma.CMAEvolutionStrategy(current_state.parameters[0], options.eps, opts)
else:
es = cma.CMAEvolutionStrategy(current_state.parameters[0], options.eps)
else:
[es, X] = pickle.load(open("cma.internal_state.cur"))
if not numpy.allclose(X, current_state.parameters):
sys.exit("Parameterfile mismatches with internally saved parameters")
es.tell(X, current_state.solutions)
new_state = state()
new_state.state = "Running"
new_state.parameters = es.ask()
new_state.solutions = [0 for i in range(len(new_state.parameters))]
new_state.comments = current_state.comments
print("We going to State '", new_state.state, "' with parameters\n",
new_state.parameters, "solutions: ", new_state.solutions)
new_state.write(args[1])
# we need to pickle parameters as well as they are saved in a dict (string compare)
# and internal precission is float64
pickle.dump([es, new_state.parameters], open("cma.internal_state.new", 'wb'))
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