tls_refinement
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+ | ====== TLS refinement ====== | ||
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+ | You will find here a link to source code that can be compiled into many different executables which can do (among many other things) the following: | ||
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+ | 1. After the last TOPAS run with the 6th input file from DASH, change the .inp file such that it generates all output needed for Acta Cryst. C. For example, it switches on all parameters, removes Durbin Watson, adds R(Bragg). Note: it switches OFF the refinement of all atomic coordinates, | ||
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+ | 2. After the last TOPAS run, create a more or less finished .cif file for submission to Acta Cryst. C. It writes an input file for the Open Source program " | ||
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+ | 3. Write input files for TLS refinement. What is also nice: it calculates the corrected atomic coordinates: | ||
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+ | 4. Calculate the libration vectors from the output of the TLS refinement. | ||
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+ | All the code works as follows: | ||
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+ | - The input files must have been written with DASH and you have not made any substantial manual changes to the .inp file (minor changes are fine). | ||
+ | - There is one molecule in a general position, there is one crystal structure, there is one powder pattern. | ||
+ | - The code cannot interpret a TOPAS file, the entire processing is text-based. | ||
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+ | The code can be compiled with Dev-C++ 5.11, which can be downloaded for free and which is easy to install on Windows. Dev-C++ 5.11 is in fact a development environment, | ||
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+ | To create different executables doing different things: all executables are in the function < | ||
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+ | The source code was written by Jacco van de Streek. Using Google, it should not be that difficult to find me and my e-mail address. | ||