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cosolver/python_scripts/cosolver_2_molix.py
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cosolver_2_molix.py
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#!/usr/bin/env python
# generates *.h5 files as input for molix
import os
import sys
import h5py as h5
# Define directories
cwd = os.getcwd()
# Where to find the cosolver *.h5 files
cosolver_dir = os.path.join(cwd, 'dk.sugama.ab')
# Define size of matrices (all matrices are assumed to have the same size)
Pmaxi = 25
Jmaxi = 8
Pmaxe = 25
Jmaxe = 8
# Define h5 files to gather
eicolls_file = os.path.join(cwd, cosolver_dir, 'ei_Coll_GKE_0_GKI_0_ETEST_3_EBACK_3_Pmaxe_25_Jmaxe_8_Pmaxi_25_Jmaxi_8_JE_12_tau_1.0000_mu_0.0233.h5')
iecolls_file = os.path.join(cwd, cosolver_dir,'ie_Coll_GKE_0_GKI_0_ITEST_3_IBACK_3_Pmaxe_25_Jmaxe_8_Pmaxi_25_Jmaxi_8_JE_12_tau_1.0000_mu_0.0233.h5')
selfcolls_file = os.path.join( cwd, cosolver_dir, 'self_Coll_GKE_0_GKI_0_ESELF_3_ISELF_3_Pmaxe_25_Jmaxe_8_Pmaxi_25_Jmaxi_8_JE_12.h5')
# Define output filename
outputfilename = os.path.join( cwd, 'sugama.h5')
# Open the h5 files in read mode
eih5 = h5.File(eicolls_file, 'r')
ieh5 = h5.File(iecolls_file, 'r')
selfh5 = h5.File(selfcolls_file, 'r')
# Create ouput file
outh5 = h5.File(outputfilename, 'w')
# Flush ei/ie/self collisions to output h5 file
outh5.create_dataset("/Ceipj/CeipjF", data = eih5['/Ceipj/CeipjF'])
outh5.create_dataset("/Ceipj/CeipjT", data = eih5['/Ceipj/CeipjT'])
outh5.create_dataset("/Ceipj/fort.f90", data = eih5['/files/fort.f90'])
outh5.create_dataset("/Ciepj/CiepjF", data = ieh5['/Ciepj/CiepjF'])
outh5.create_dataset("/Ciepj/CiepjT", data = ieh5['/Ciepj/CiepjT'])
outh5.create_dataset("/Ciepj/fort.f90", data = ieh5['/files/fort.f90'])
outh5.create_dataset("/Ciipj", data = selfh5['/Caapj/Ciipj'])
outh5.create_dataset("/Ceepj", data = selfh5['/Caapj/Ciipj'])
outh5.create_dataset("/Caapj/fort.f90", data = selfh5['/files/fort.f90'])
outh5.create_dataset("/dims_i", data = [Pmaxi, Jmaxi])
outh5.create_dataset("/dims_e", data = [Pmaxe, Jmaxe])
# Close file
outh5.close()
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