import os
import socket
machine = socket.getfqdn()

print "MACHINE", machine
if "bsccv" in machine:
    PELE_EXECUTABLE  = "/data/EAPM/PELE/PELE++/bin/rev12025/Pele_rev12025_mpi"
    DATA_FOLDER  = "/data/EAPM/PELE/PELE++/data/rev12025/Data"
    DOCUMENTS_FOLDER  = "/data/EAPM/PELE/PELE++/Documents/rev12025"

    PYTHON = "/data2/apps/PYTHON/2.7.5/bin/python2.7"

elif "mn.bsc" in machine:
    PELE_EXECUTABLE  = "/gpfs/projects/bsc72/PELE++/bin/rev12025/Pele_rev12025_mpi"
    DATA_FOLDER  = "/gpfs/projects/bsc72/PELE++/data/rev12025/Data"
    DOCUMENTS_FOLDER  = "/gpfs/projects/bsc72/PELE++/Documents/rev12025"
    PYTHON = "python"

elif "bsc.mn" in machine:
    PELE_EXECUTABLE  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/bin/PELE-1.5_mpi"
    DATA_FOLDER  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/Data"
    DOCUMENTS_FOLDER  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/Documents"

inputFileTemplate = "{ \"files\" : [ { \"path\" : \"%s\" } ] }"
trajectoryBasename = "*traj*"

class OutputPathConstants():
    """
        Class with constants that depend on the outputPath
    """
    def __init__(self, outputPath):
        self.originalControlFile = ""
        self.epochOutputPathTempletized = ""
        self.clusteringOutputDir = ""
        self.clusteringOutputObject = ""
        self.tmpInitialStructuresTemplate = ""
        self.tmpControlFilename = ""

        self.buildConstants(outputPath)

    def buildConstants(self, outputPath):
        self.buildOutputPathConstants(outputPath)

        self.tmpFolder = "tmp_" + outputPath.replace("/", "_")

        self.buildTmpFolderConstants(self.tmpFolder)

    def buildOutputPathConstants(self, outputPath):
        self.originalControlFile = os.path.join(outputPath, "originalControlFile.conf")
        self.epochOutputPathTempletized = os.path.join(outputPath, "%d")
        self.clusteringOutputDir = os.path.join(self.epochOutputPathTempletized, "clustering")
        self.clusteringOutputObject = os.path.join(self.clusteringOutputDir, "object.pkl")

    def buildTmpFolderConstants(self, tmpFolder):
        self.tmpInitialStructuresTemplate = tmpFolder+"/initial_%d_%d.pdb"
        self.tmpControlFilename = tmpFolder+"/controlFile%d.conf"


import os
import socket
machine = socket.getfqdn()

print "MACHINE", machine
if "bsccv" in machine:
    PELE_EXECUTABLE  = "/data/EAPM/PELE/PELE++/bin/rev12360/Pele_rev12360_mpi"
    DATA_FOLDER  = "/data/EAPM/PELE/PELE++/data/rev12360/Data"
    DOCUMENTS_FOLDER  = "/data/EAPM/PELE/PELE++/Documents/rev12360"

    PYTHON = "/data2/apps/PYTHON/2.7.5/bin/python2.7"

elif "mn.bsc" in machine:
    PELE_EXECUTABLE  = "/gpfs/projects/bsc72/PELE++/bin/rev12360/Pele_rev12360_mpi"
    DATA_FOLDER  = "/gpfs/projects/bsc72/PELE++/data/rev12360/Data"
    DOCUMENTS_FOLDER  = "/gpfs/projects/bsc72/PELE++/Documents/rev12360"
    PYTHON = "python"

elif "bsc.mn" in machine:
    PELE_EXECUTABLE  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/bin/PELE-1.5_mpi"
    DATA_FOLDER  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/Data"
    DOCUMENTS_FOLDER  = "/gpfs/projects/bsc72/PELE++/mniv/rev12455/Documents"

inputFileTemplate = "{ \"files\" : [ { \"path\" : \"%s\" } ] }"
trajectoryBasename = "*traj*"

class OutputPathConstants():
    """
        Class with constants that depend on the outputPath
    """
    def __init__(self, outputPath):
        self.originalControlFile = ""
        self.epochOutputPathTempletized = ""
        self.clusteringOutputDir = ""
        self.clusteringOutputObject = ""
        self.tmpInitialStructuresTemplate = ""
        self.tmpControlFilename = ""

        self.buildConstants(outputPath)

    def buildConstants(self, outputPath):
        self.buildOutputPathConstants(outputPath)

        self.tmpFolder = "tmp_" + outputPath.replace("/", "_")

        self.buildTmpFolderConstants(self.tmpFolder)

    def buildOutputPathConstants(self, outputPath):
        self.originalControlFile = os.path.join(outputPath, "originalControlFile.conf")
        self.epochOutputPathTempletized = os.path.join(outputPath, "%d")
        self.clusteringOutputDir = os.path.join(self.epochOutputPathTempletized, "clustering")
        self.clusteringOutputObject = os.path.join(self.clusteringOutputDir, "object.pkl")

    def buildTmpFolderConstants(self, tmpFolder):
        self.tmpInitialStructuresTemplate = tmpFolder+"/initial_%d_%d.pdb"
        self.tmpControlFilename = tmpFolder+"/controlFile%d.conf"


Update default version of PELE in life and nord clusters