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*-----------------------------------------------------------------*
*-------------------Pepsi-SAXS, a small angle --------------------*
*------- adaptive X-ray scattering reconstruction algorithm-------*
*--- that uses polynomial expansions of scattering amplitudes.----*
*---------- Authors: Sergei Grudinin & Maria Garkavenko.----------*
* Reference: Sergei Grudinin, Maria Garkavenko & Andrei Kazennov,-*
*----- Pepsi-SAXS : an adaptive method for rapid and accurate-----*
*------computation of small angle X-ray scattering profiles.------*
*--- Copyright (c): Nano-D team, Inria/CNRS Grenoble, France &----*
*----- Laboratoty of Advanced Studies of Membrane Proteins, ------*
*----------------MIPT Moscow, Russia, 2012 - 2015.----------------*
* Available at : http://team.inria.fr/nano-d/software/pepsi-saxs -*
*-------------------- For academic use only! ---------------------*
*---------------- e-mail: sergei.grudinin@inria.fr----------------*
*-----------------------------------------------------------------*
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========================Reading PDB file=========================
Read PDB file.................................................... : TET-S.pdb
Number of chains read............................................ : 1
Number of atoms read............................................. : 3739
====================Analysing input PDB data=====================
Geometric center at.............................................. : [-0.0827435 A, 0.346011 A, 0.00845655 A]
Radius of gyration............................................... : 33.4538 A
Maximum extention from the center................................ : 60.1499 A
Number of residues............................................... : 461
Molecular weight................................................. : 53.1738 kDa
==================Computing the hydration layer==================
Number of points in the hydration shell.......................... : 345
Radius of gyration of the hydration shell........................ : 37.255 A
Radius of gyration of the envelope............................... : 35.8284 A
=========================Initialization==========================
Angular units.................................................... : 1/A, q = 4pi sin(theta)/lambda
Maximum number of processors..................................... : 8
Number of processors online...................................... : 8
Number of processors used........................................ : 8
===================Reading experimental curve====================
Experimental curve read from..................................... : TET-S_merge_001_crp.dat
New angular units................................................ : 1/nm, q = 4pi sin(theta)/lambda
Number of experimental points.................................... : 1024
Minimum angle in the data file................................... : 0.01222
Maximum angle in the data file................................... : 0.4946
Angular units multiplied by...................................... : 0.1
Estimated resolution............................................. : 12.7036 A
===================Adaptive memory allocation====================
Estimated minimal expansion order of spherical harmonics......... : 18
Actually used order of spherical harmonics....................... : 18
====================Initializing form factors====================
Number of atom groups used....................................... : 35
==========Computing amplitudes for the hydration shell===========
=========Computing atomic and excluded volume amplitudes=========
Number of atomic groups.......................................... : 3739
Average radius of the atomic group............................... : 1.6111 A
Total number of electrons........................................ : 28416.7
Displaced Volume................................................. : 65495.7 A^3
======================Computing intensities======================
================Fitting to the experimental curve================
Number of search points in r0.................................... : 100
Minimum r0....................................................... : 1.44999 e/A^3
Maximum r0....................................................... : 1.93332 e/A^3
Number of search points in d_rho................................. : 100
Minimum d_rho.................................................... : -0.015 e/A^3
Maximum d_rho.................................................... : 0.06 e/A^3
Best d_rho found................................................. : 0.003 e/A^3
Best r0 found.................................................... : 1.78832 e/A^3
Chi.............................................................. : 1.7381
Chi^2............................................................ : 3.02101
=====================Writing the output file=====================
Output file name................................................. : TET-S.fit
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=========================== Timing : ============================
=================================================================
Parsing arguments................................................ : 0.000420132 s
Reading PDB file................................................. : 0.00646805 s
Analysing input PDB data......................................... : 0.0011133 s
Computing the hydration layer.................................... : 0.00160614 s
Initialization................................................... : 4.9242e-05 s
Reading experimental curve....................................... : 0.0033422 s
Adaptive memory allocation....................................... : 0.000161867 s
Initializing form factors........................................ : 0.00465982 s
Computing amplitudes for the hydration shell..................... : 0.00399082 s
Computing atomic and excluded volume amplitudes.................. : 0.0373969 s
Computing intensities............................................ : 0.000160226 s
Fitting to the experimental curve................................ : 0.0367296 s
Writing the output file.......................................... : 0.000871596 s
.................................................................
Total time : .................................................... : 0.09697 s
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