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# Setup enviroment for using Indigo both for Python, Jython and IronPython
import sys
import os
import shutil
import inspect
import threading
from math import sqrt
from util import isIronPython, isJython, getPlatform, getIndigoVersion, getCpuCount
if sys.platform == 'cli':
import clr
import System
clr.AddReference("System.IO.FileSystem")
clr.AddReference("System.IO.Compression.FileSystem")
clr.AddReference("System.Runtime.Extensions")
from System.IO import FileInfo, File, Directory, DirectoryInfo
from System.IO.Compression import ZipFile
from System import Environment
else:
import subprocess
import zipfile
frame = inspect.stack()[1]
module = inspect.getmodule(frame[0])
def dir_exists(path_):
if sys.platform == 'cli' and os.name != 'nt':
return Directory.Exists(path_)
else:
return os.path.isdir(path_)
def file_exists(path):
if sys.platform == 'cli':
return FileInfo(path).Exists
else:
return os.path.exists(path)
def file_size(path):
if sys.platform == 'cli':
return FileInfo(path).Length
else:
return os.path.getsize(path)
def makedirs(path):
if sys.platform == 'cli':
if not dir_exists(path):
Directory.CreateDirectory(path)
else:
os.makedirs(path)
def unzip(path, parent):
if sys.platform == 'cli':
out_dir = str(tuple(ZipFile.OpenRead(path).Entries)[0])
if dir_exists(out_dir):
Directory.Delete(out_dir, True)
ZipFile.ExtractToDirectory(path, parent)
if 'latest' in path:
return out_dir
else:
with zipfile.ZipFile(item) as zf:
zf.extractall()
if 'latest' in path:
return zf.filelist[0].filename
return None
def rmdir(path):
if sys.platform == 'cli':
if not dir_exists(path):
return
else:
Directory.Delete(path, True)
else:
shutil.rmtree(path)
def cdll_indigo(path):
def lib_name():
return "{}{}{}".format(prefix, lib, suffix)
prefix = None
suffix = None
runtimes_folder = None
libs = ['indigo',
'indigo-renderer',
'indigo-inchi',
'bingo']
libs_instances = []
if getPlatform() == 'win':
prefix = ''
suffix = '.dll'
# runtimes_folder = 'win-x64'
libs += ['vcruntime140', 'vcruntime_140_1',
'msvcp140', 'concrt140']
elif getPlatform() == 'linux':
prefix = 'lib'
suffix = '.so'
# runtimes_folder = 'linux-x64'
elif getPlatform() == 'mac':
prefix = 'lib'
suffix = '.dylib'
# runtimes_folder = 'osx-x64'
else:
raise RuntimeError('Invalid platform: {}'.format(getPlatform()))
import ctypes
for lib in libs:
lib_path = os.path.normpath(os.path.join(path, '..', 'lib', 'netstandard2.0', lib_name()))
if file_exists(lib_path):
libs_instances.append(ctypes.CDLL(lib_path))
return libs_instances
if 'INDIGO_COVERAGE' in os.environ:
from indigo_coverage import IndigoCoverageWrapper as Indigo, IndigoObjectCoverageWrapper as IndigoObject, IndigoException, IndigoRenderer, IndigoInchi
Indigo.IndigoObject = IndigoObject
else:
cur_path = os.path.abspath(os.path.dirname(__file__))
distPaths = [
os.path.normpath(os.path.join(cur_path, '../../../../dist')),
]
success = False
indigo_root = os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.dirname(os.path.abspath(__file__))))))
if isIronPython():
if not 'INDIGO_PATH' in os.environ:
import clr
target_framework = 'netstandard2.0'
dll_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "api/dotnet/bin/Release/{}/Indigo.Net.dll".format(target_framework))))
if not os.path.exists(dll_full_path):
for distPath in distPaths:
if not dir_exists(distPath):
continue
dll_full_path_base = None
for item in os.listdir(distPath):
if item.startswith('indigo-dotnet-') and item.endswith('.zip') and (getPlatform() in item or 'universal' in item) and (target_framework in item):
curdir = os.path.abspath(os.curdir)
os.chdir(distPath)
top_file = item.replace('.zip', '')
top_file = unzip(item, os.curdir) or top_file
os.chdir(curdir)
dll_full_path_base = os.path.abspath(os.path.join(cur_path, distPath, top_file))
break
if dll_full_path_base:
dll_full_path = os.path.abspath(os.path.join(cur_path, "%s/Indigo.Net.dll" % (dll_full_path_base)))
if not os.path.exists(dll_full_path):
continue
break
os.environ['INDIGO_PATH'] = dll_full_path
import clr
for item in os.environ['INDIGO_PATH'].split(os.pathsep):
cdll_indigo(item)
clr.AddReferenceToFileAndPath(item)
from com.epam.indigo import *
success = True
elif isJython():
if not 'INDIGO_PATH' in os.environ:
dll_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "api/java/target/indigo-%s.jar" % getIndigoVersion())))
rdll_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "api/plugins/renderer/java/target/indigo-renderer-%s.jar" % getIndigoVersion())))
idll_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "api/plugins/inchi/java/target/indigo-inchi-%s.jar" % getIndigoVersion())))
bdll_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "api/plugins/bingo/java/target/bingo-nosql-%s.jar" % getIndigoVersion())))
jna_full_path = os.path.normpath(os.path.abspath(os.path.join(indigo_root, "common/jna/jna.jar")))
if not (os.path.exists(dll_full_path) and os.path.exists(rdll_full_path) and os.path.exists(idll_full_path) and os.path.exists(bdll_full_path) and os.path.exists(jna_full_path)):
for distPath in distPaths:
if not os.path.exists(distPath):
continue
dll_full_path_base = '%s/java' % (distPath)
for item in os.listdir(distPath):
if item.startswith('indigo-java-') and item.endswith('.zip') and (item.find(getPlatform()) != -1 or item.find('universal') != -1):
curdir = os.path.abspath(os.curdir)
os.chdir(distPath)
top_file = item.replace('.zip', '')
with zipfile.ZipFile(item) as zf:
zf.extractall()
if item.find('latest') != -1:
top_file = zf.filelist[0].filename
os.chdir(curdir)
dll_full_path_base = os.path.abspath(os.path.join(cur_path, distPath, top_file))
break
dll_full_path = os.path.abspath(os.path.join(cur_path, "%s/indigo.jar" % (dll_full_path_base)))
rdll_full_path = os.path.abspath(os.path.join(cur_path, "%s/indigo-renderer.jar" % (dll_full_path_base)))
idll_full_path = os.path.abspath(os.path.join(cur_path, "%s/indigo-inchi.jar" % (dll_full_path_base)))
bdll_full_path = os.path.abspath(os.path.join(cur_path, "%s/bingo-nosql.jar" % (dll_full_path_base)))
jna_full_path = os.path.abspath(os.path.join(cur_path, "%s/jna.jar" % (dll_full_path_base)))
if not os.path.exists(dll_full_path):
continue
break
os.environ['INDIGO_PATH'] = os.pathsep.join((dll_full_path, rdll_full_path, idll_full_path, bdll_full_path, jna_full_path))
for item in os.environ['INDIGO_PATH'].split(os.pathsep):
sys.path.insert(0, item)
devnull = open(os.devnull, 'w')
sys.stdout = devnull
from com.epam.indigo import *
sys.stdout = sys.__stdout__
success = True
else:
if 'INDIGO_PATH' not in os.environ:
dll_full_path = os.path.normpath(os.path.join(indigo_root, "api/python"))
rdll_full_path = os.path.normpath(os.path.join(indigo_root, "api/plugins/renderer/python"))
idll_full_path = os.path.normpath(os.path.join(indigo_root, "api/plugins/inchi/python"))
bdll_full_path = os.path.normpath(os.path.join(indigo_root, "api/plugins/bingo/python"))
_lib_path = os.path.join(dll_full_path, 'lib')
if os.path.exists(_lib_path):
shutil.rmtree(_lib_path)
_shared_libs_path = os.path.join(indigo_root, 'api/libs/shared')
if os.path.exists(_shared_libs_path) and len(os.listdir(_shared_libs_path)) > 0:
shutil.copytree(_shared_libs_path, _lib_path)
if not os.path.exists(os.path.join(dll_full_path, 'lib')):
for distPath in distPaths:
distPath = os.path.normpath(distPath)
if not os.path.exists(distPath):
continue
dll_full_path = '%s/python' % (distPath)
for item in os.listdir(distPath):
if item.startswith('indigo-python-') and item.endswith('.zip') and (getPlatform() in item or 'universal' in item):
curdir = os.path.abspath(os.curdir)
os.chdir(distPath)
top_file = item.replace('.zip', '')
with zipfile.ZipFile(item) as zf:
zf.extractall()
if item.find('latest') != -1:
top_file = zf.filelist[0].filename
os.environ['INDIGO_PATH'] = os.path.abspath(os.path.join(cur_path, distPath, top_file))
os.chdir(curdir)
break
if not os.path.exists(dll_full_path):
continue
break
else:
os.environ['INDIGO_PATH'] = os.pathsep.join((dll_full_path, rdll_full_path, idll_full_path, bdll_full_path))
if not os.environ.get('INDIGO_PATH'):
raise ValueError('Could not find Indigo libraries for Python')
for item in os.environ['INDIGO_PATH'].split(os.pathsep):
sys.path.insert(0, item)
from indigo import Indigo, IndigoObject, IndigoException
from indigo_renderer import IndigoRenderer
from indigo_inchi import IndigoInchi
from bingo import Bingo, BingoException, BingoObject
success = True
if not success:
raise RuntimeError('Indigo not found at %s' % distPaths)
def getIndigoExceptionText(e):
if isJython():
return e.message
elif isIronPython():
return e.Message.replace("\\'", "'")
else:
value = str(e)
if value[0] == '\'' and value[-1] == '\'':
value = value[1:-1]
if value[0] == '"' and value[-1] == '"':
value = value[1:-1]
return value.replace("\\'", "'")
absPathDict = {}
relPathDict = {}
inspectStackLock = threading.RLock()
def joinPath(*args):
inspectStackLock.acquire()
frm = inspect.stack()[1][1]
inspectStackLock.release()
return os.path.normpath(os.path.abspath(os.path.join(os.path.abspath(os.path.dirname(frm)), *args))).replace('\\', '/')
def relativePath(args):
inspectStackLock.acquire()
frm = inspect.stack()[1][1]
inspectStackLock.release()
return os.path.normpath(os.path.relpath(args, os.path.dirname(frm))).replace('\\', '/')
def dist_vec(a, b):
return sqrt(sum((a - b)**2 for a, b in zip(a, b)))
def moleculeLayoutDiff(indigo, mol, ref, delta=0.001, ref_is_file=True):
if ref_is_file:
ref_name = getRefFilepath2(ref)
m2 = indigo.loadMoleculeFromFile(ref_name)
else:
m2 = indigo.loadMolecule(ref)
error_buf = []
for a1 in mol.iterateAtoms():
a2 = m2.getAtom(a1.index())
a = a1.xyz()
b = a2.xyz()
d = dist_vec(a, b)
if d > delta:
error_buf.append('atom #{} ({}) contains delta {} > {}'.format(a1.index(), a1.symbol(), d, delta))
for s in mol.iterateDataSGroups():
s2 = m2.getDataSGroup(s.index())
a = s.getSGroupCoords()
b = s2.getSGroupCoords()
d = dist_vec(a, b)
if d > delta:
error_buf.append('data sgroup #{} contains delta {} > {}'.format(s.index(), d, delta))
if len(error_buf) > 0:
return 'Error: {}'.format("\n ".join(error_buf))
return 'Success'
def reactionLayoutDiff(indigo, rxn, ref, delta=0.001, ref_is_file=True):
if ref_is_file:
ref_name = getRefFilepath2(ref)
r2 = indigo.loadReactionFromFile(ref_name)
else:
r2 = indigo.loadReaction(ref)
error_buf = []
for m in rxn.iterateMolecules():
res = moleculeLayoutDiff(indigo, m, r2.getMolecule(m.index()).molfile(), delta, ref_is_file=False)
error_buf.append('Molecule #{}: {}'.format(m.index(), res))
return "\n ".join(error_buf)
def getRefFilepath(filename):
"""
Returns:
reference path for the specified filename. Platform specific if necessary
"""
with inspectStackLock:
frm = inspect.stack()[1][1]
ref_path = os.path.abspath(os.path.join(os.path.dirname(frm), 'ref'))
if file_exists(os.path.join(ref_path, filename)):
return os.path.normpath(os.path.abspath(os.path.join(ref_path, filename)))
sys_name = getPlatform()
if file_exists(os.path.join(ref_path, sys_name, filename)):
return os.path.normpath(os.path.abspath(os.path.join(ref_path, sys_name, filename)))
raise RuntimeError('Can not find a file "%s" neither at "%s" or "%s"' % (filename, ref_path, os.path.abspath(os.path.join(ref_path, sys_name))))
def getRefFilepath2(filename):
"""
Returns:
reference path for the specified filename in stack 2. Platform specific if necessary
"""
with inspectStackLock:
frm = inspect.stack()[2][1]
ref_path = os.path.abspath(os.path.join(os.path.dirname(frm), 'ref'))
if file_exists(os.path.join(ref_path, filename)):
return os.path.normpath(os.path.abspath(os.path.join(ref_path, filename)))
sys_name = getPlatform()
if file_exists(os.path.join(ref_path, sys_name, filename)):
return os.path.normpath(os.path.abspath(os.path.join(ref_path, sys_name, filename)))
raise RuntimeError('Can not find a file "%s" neither at "%s" or "%s"' % (filename, ref_path, os.path.abspath(os.path.join(ref_path, sys_name))))
def subprocess_communicate(name, arguments, wd, env):
if sys.platform == 'cli':
p = System.Diagnostics.Process()
p.StartInfo.UseShellExecute = False
p.StartInfo.RedirectStandardError = True
p.StartInfo.RedirectStandardOutput = True
p.StartInfo.FileName = name
p.StartInfo.Arguments = ' '.join(arguments)
p.StartInfo.WorkingDirectory = wd
for key, value in env.items():
p.StartInfo.EnvironmentVariables[str(key)] = str(value)
p.Start()
stdout = p.StandardOutput.ReadToEnd()
stderr = p.StandardError.ReadToEnd()
p.WaitForExit()
else:
p = subprocess.Popen(
[name, ] + arguments,
cwd=wd,
stdout=subprocess.PIPE,
stderr=subprocess.PIPE,
env=dict(os.environ).update(env))
stdout, stderr = p.communicate()
return stdout, stderr
def open_file_utf8(filename):
import codecs
if isJython():
return open(filename, 'wt')
elif isIronPython():
# TODO: FIXME (maybe on C# site?)
return codecs.open(filename, 'wb', encoding='utf-8') # FAILED: wrong symbols
# return open(filename, 'wt') # ERROR: UnicodeEncodeError: 'ascii' codec can't encode character '\uFFFD' in position 814: ordinal not in range(128)
# return open(filename, 'wb') # ERROR: UnicodeEncodeError: 'ascii' codec can't encode character '\uFFFD' in position 724: ordinal not in range(128)
# return codecs.open(filename, 'wb') # # ERROR: UnicodeEncodeError: 'ascii' codec can't encode character '\uFFFD' in position 724: ordinal not in range(128)
else:
if sys.version_info.major < 3:
return open(filename, 'wt')
else:
return codecs.open(filename, 'wb', encoding='utf-8')
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