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tls_refinement [2017/09/10 14:06]
jacco created
tls_refinement [2017/09/10 14:18]
jacco
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 ====== TLS refinement ====== ====== TLS refinement ======
  
-You will find a linke here to source code that can be compiled into many different executables which can do (among many other things) the following:+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:
  
 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,​ because you usually first want to play around with the preferred orientation. 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,​ because you usually first want to play around with the preferred orientation.
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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,​ but it also comes with a compiler. Just create a new project (a Win32 Console target), delete the main.cpp file that is automatically created, add all .h and .cpp files to that project and click "​Execute"​ | "​Compile",​ should work first time. 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,​ but it also comes with a compiler. Just create a new project (a Win32 Console target), delete the main.cpp file that is automatically created, add all .h and .cpp files to that project and click "​Execute"​ | "​Compile",​ should work first time.
  
-To create different executables doing different things: all executables are in the function ​"int main( int argc, char** argv )" ​in Main.cpp, but only the one at the top is compiled. Each executable starts with "try // <some comment>" ​and ends with "MACRO_END_GAME". Just cut-and-paste the functionality you are interested in to the top of the function ​"int main( int argc, char** argv )" ​(but after the line "char a;") and compile. An executable with the name "​Project1.exe"​ will be created.+To create different executables doing different things: all executables are in the function ​<​code>​int main( int argc, char** argv )</​code> ​in Main.cpp, but only the one at the top is compiled. Each executable starts with <​code>​try // <some comment></​code> ​and ends with <​code>​MACRO_END_GAME</​code>​. Just cut-and-paste the functionality you are interested in to the top of the function ​<​code>​int main( int argc, char** argv )</​code> ​(but after the line <​code>​char a;</​code>​) and compile. An executable with the name "​Project1.exe"​ will be created.
  
 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. 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.
  

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