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Chemistry Calculations scripts

Fityk

Fityk is a program for nonlinear fitting of analytical functions (especially peak-shaped) to data (usually experimental data). There are also people using it to remove the baseline from data, or to display data only. It is reportedly used in crystallography, chromatography, photoluminescence and photoelectron spectroscopy, infrared and Raman spectroscopy, to name ...
C/C++
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The Python Macromolecular Library

... library, and specialized classes for performing unit cell calculations combined with a full space group library. ...
Python
The Python Macromolecular Library downloadDownload

Python Laboratory Operations Toolkit

This package is a loosely defined collection of tools for application of Python in a laboratory environment. It consists of pure python protocol drivers for various useful devices, including: National Instrument DSTP protocol to interface Python to LabVIEW VXI-11 protocol, to allow python to talk to a host of GPIB-like instruments ...
Python
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Calc

... interactive calculator which provides for easy large numeric calculations, but which also can be easily programmed for difficult or long calculations. It can accept a command line argument, in which case it executes that single command and exits.Otherwise, it enters interactive mode. In this mode, ...
C/C++
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Accepting Four Points in 2 space

Photographic document images are often rotated, if only slightly. This code mediates an input of a series of four points--assumed to be the corners of a rectangular document--in any order, as mouse clicks.Then it determines the orientation of the points and calculates a "quality" value, as an indication to the user ...
Python
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NumPy

The fundamental package needed for scientific computing with Python is called NumPy.  This package contains: - a powerful N-dimensional array object - sophisticated (broadcasting) functions - basic linear algebra functions - basic Fourier transforms - sophisticated random number capabilities - tools for integrating Fortran code. Besides ...
Python
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More accurate sum

Built-in "sum" function, as well as add.reduce functions in Numeric/numarray introduce a large error when summing large arrays of like elements. This script contains a function that makes sums with error less than 1e-15. It doesn't use any additional memory (although it destroys the data array), and also runs asymptotically faster for unlimited precision ...
Python
More accurate sum downloadDownload

Filetail

... may also want to tweak the sleep interval calculations if the given algorithm doesn't work for you. The goal is to figure out how long you need to sleep before getting some input; ideally, you want to get to the state where you sleep, wake up, and have exactly one ...
Python
Filetail downloadDownload

Editable JavaScript TreeGrid

... components are tree capability, advanced cell formulas and calculations like in MS Excel, various paging types to display nearly unlimited count (millions) of rows using AJAX and pager component, extended filters like in MS Excel, fixed columns and rows on all sides, dragging rows even among the grids, moving columns, ...
JavaScript
Editable JavaScript TreeGrid downloadDownload

Gain in Percent Calculator

This script can be used to find out the percent of gain or increase. ...
JavaScript
Gain in Percent Calculator downloadDownload

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