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#!/usr/bin/env python
#
# denss.get_info.py
# Print some basic information about an MRC file.
#
# Part of DENSS
# DENSS: DENsity from Solution Scattering
# A tool for calculating an electron density map from solution scattering data
#
# Tested using Anaconda / Python 2.7
#
# Author: Thomas D. Grant
# Email: <tgrant@hwi.buffalo.edu>
# Copyright 2018 The Research Foundation for SUNY
#
# This program is free software: you can redistribute it and/or modify
# it under the terms of the GNU General Public License as published by
# the Free Software Foundation, either version 3 of the License, or
# (at your option) any later version.
#
# This program is distributed in the hope that it will be useful,
# but WITHOUT ANY WARRANTY; without even the implied warranty of
# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
# GNU General Public License for more details.
#
# You should have received a copy of the GNU General Public License
# along with this program. If not, see <http://www.gnu.org/licenses/>.
#
from __future__ import print_function
import os, sys, logging
import numpy as np
from scipy import ndimage
import argparse
from saxstats._version import __version__
import saxstats.saxstats as saxs
parser = argparse.ArgumentParser(description="Print some basic information about an MRC file.", formatter_class=argparse.RawTextHelpFormatter)
parser.add_argument("-f", "--file", type=str, help="MRC filename.")
args = parser.parse_args()
if __name__ == "__main__":
rho, (a,b,c) = saxs.read_mrc(args.file, returnABC=True)
vx, vy, vz = np.array((a,b,c))/np.array(rho.shape)
print(" Grid size: %i x %i x %i" % (rho.shape[0],rho.shape[1],rho.shape[2]))
print(" Side length: %f x %f x %f" % (a,b,c))
print(" Voxel size: %f x %f x %f" % (vx, vy, vz))
print(" Total number of electrons: %f" % (rho.sum()*vx*vy*vz))
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