Massively Parallel Quantum Chemistry program
The Massively Parallel Quantum Chemistry program, MPQC, computes properties of atoms and molecules from first principles using the time independent Schrödinger equation.
Analysis of Raman spectra and spectroscopy data.
Raman Tool Set has been developed as a user-friendly free software for processing and analysis of Raman spectra and spectroscopy data. RamanToolSet offers the following functions for processing: - scaling spectra - offset spectra - cut spectra - averaging spectra - smoothing spectra - normalizing spectra - background subtraction - polynomial subtraction The following analytical tools have been implemented: - Principal Component Analysis (PCA) - Clustering analysis - Extended Multiplicative Signal Correction (EMSC) analysis The following mapping tools have been implemented: - Producing single spectra files from Renishaw, Witec and Horiba mapping files (.txt) - Mapping the single spectra so imported from Renishaw, Witec or Horiba files - PCA is performed over mapping spectra and PCA-Scores are mapped - ICA is performed over mapping spectra and ICA-coefficients are mapped - Clustering analysis is performed over mapping spectra and Clusters are mapped
Software for calculating geometric properties of cross sections
Software for calculating geometric properties of cross sections and polygons. Calculates: area, moments of inertia, product of inertia, radius of gyration, section modulus, among others. It also supports import and export of CSV, JSON and DXF files. Able to do geometric transformations and 2D and 3D visualization of the cross sections.
Framework for blockstructured adaptive finite volume methods. Provides MPI-parallelized variant of the Berger-Oliger AMR algorithm for Beowulf-clusters. Uses Clawpack. Visualization and conversion tools for HDF4 files included.
Time-dependent simulation of open and closed quantum systems
WavePacket is a program package for numerical simulation of quantum-mechanical wavepacket dynamics for distinguishable particles. It can be used to solve one or more (i.e. coupled channels) time-independent or time-dependent (linear) Schrödinger and Liouville-von Neumann-equations. Optionally accounting for the interaction with external electric fields within the semiclassical dipole approximation, WavePacket can simulate modern experiments using ultrashort light pulses in photo-induced physics or chemistry. WavePacket is especially suitable for teaching of quantum mechanics as well as for research projects in physics, chemistry, and scientific computing. The present C++ version is an object-oriented rewrite of the existing Matlab version aiming to be more flexible. In particular, the goals are easy handling of open and closed systems and support for unusual setups.
Phase Sensitive Detection and Modulated Enhanced Diffraction Software
2DMED it is the second out of two programs which allows implementation of Phase Sensitive Detection (PSD) and/or Modulated Enhanced Diffraction (MED) techniques on the in situ data. This software takes normalized and averaged in situ data in flat file format (FLT) and performs PSD transformation which has been described in Urakawa, A.et al. Chem. Eng. Science 2008, 63, 4902. User can choose demodulation index k and perform several demodulation calculations. This is extremely important since demodulation calculations at k = 2 on in situ powder diffraction data represent implementation of MED method which been described in Chernyshov, D. et al. Acta Cryst. 2011, A67, 327. Demodulated data can be then viewed on 2D and/or 1D plot and analyses with different tools including In Phase Plot, Maximum Amplitude Plot and Positive Pattern Plot. Demodulated data also can be saved in ASCII format for further analysis.
BrennerMD is a public domain Fortran molecular dynamics program by Donald Brenner and other people. This project is to maintain the original source code and to build a Python interface on top of it.
Win32 app for analog Geiger Counters such as the CDV-700. Connect its headphones to the input on your PC's sound card and you have a digital logging scalar for your GC. You can integrate over arbitrary duration for better sensitivity.
This project aims at studying the physics of the september 11, 2001 attacks. It uses minimum assumptions to calculate the colllapse of the WTC towers. It is aimed to complete the NIST report that omits resistance from the towers' steel frame to the fall.
ACCORD is a C library for composition of scanning electron or helium-ion microscope images with correction of drift. It produces significantly more accurate images than the traditional imaging techniques and also provides drift trajectories.
A simple C++ program to compute atmospheric properties based on the U.S. Standard Atmosphere. Finds air density, air pressure, and air temperature.
This is an f90 implementation of the Brown, Preston, and Singleton (BPS) stopping power. 1. L.S. Brown, D.L. Preston, and R.L. Singleton Jr., "Charged Particle Motion in a Highly Ionized Plasma," Phys. Rep. 410/4 (2005) 237; arXiv:physics/05009168.
This program is useful for visualizing bifurcations of chaotic systems. In other words, it plots the data and provides useful tools for analyzing and manipulating the data generated by chaotic systems.
DAVE is an integrated environment for the reduction, visualization and analysis of inelastic neutron scattering (scientific) data. It is built with IDL from Research Systems, Inc. DAVE is fully supported on Linux, Windows and MacOS X.
All pairs n-body simulation of electromagnetic forces on charged particles, adapted from Nvidia SDK 3.2 sample. Uses Lorentz force from EM fields via the Biot-Savart law for moving charged particles (uses relative velocity). Relativistic.
An object-oriented partial differential equation (PDE) solver, written in Python, based on a standard finite volume approach and includes interface tracking algorithms. *WARNING* The project is no longer using Sourceforge to maintain its repository.
This is the Fall of 2006 project page for the University of Central Oklahoma's Student ACM Chapter
This is a parallel GPU based implementation of a Finite Difference-Time Domain (FDTD) Maxwell's equations solver. Shader codes are implemented to offload update calculations to the GPU via standard OpenGL and Cg. Parallelization is accomplished via MPI.
Modelling galaxy disk shape aberration
Let suppose a galaxy to be just a disk of stars, mainly double. For each star we have an aberration -v/c which visually moves it to another position, so we view galaxy disk optically changed. This modelling allows to see which shapes we can see from different distances for disks tilted by a certain angle.
Geolog C & TCL Overpressure calculation and Lithology filtering scripts for Geolog by Anthony Miller as used on Scott Pickford projects.
A Computer Algebraic System. Designed to do advanced mathematical operations and calculations with a simple user interface.
Mechanical Properties Modules in C and TCL integrated for Geolog. This code was written for the Paradigm Geolog package (C"Loglan"/TCL). Though designed for Geolog they aren't part of it or owned by Paradigm. Feel free to do what you like with them.
Chemiinformatics: ND qsar -- dimensions involved in biological activity are more than the tree dimensions our mind can easily perceive.
A python program to use multiwavelength anomalous surface diffraction
pyanpha is a shell-based program, which applies the multi-wavelength anomalous diffraction technique to Surface Diffraction. It enables one to calculate the phases of the structure factors of crystal truncation rods when anomalous scatterers are present in the thin film. Functionality extends to standalone simulations. It was coined pyanpha which is an acronym for PYthon ANomalous PHAsing and it is written in python.
A Visual Basic Excel/Access/Grapher/Activex Wireline Log Calculation & XPLOT tool written by Anthony Miller for Scott Pickford ECL 2004. Also performs VSVP calculations.