The Configurator will do these steps for you. If you are not using the configurator, here are the steps that are required to create a new chemistry configuration in the software side of MusicBox.
The provided user-defined name is the most straightforward way for users to run their own chemistry configurations. All of the necessary setup work has been done for these runs. However, at times a user may want to store a named configuration for future ease of use. In that case additional steps will be required to allow MusicBox to utilize that new configuration.
In this example we will demonstrate how a user will create a new named setup called ABCD
Create a new prebuild script
The CCPP configuration uses a script to perform the prebuild step. You will need to make your own prebuild script for ABCD
cd MusicBox/ccpp-framework/scripts cp ccpp_prebuild_config_MusicBox_user-defined.py ccpp_prebuild_config_MusicBox_ABCD.py <Change PROJECT="user-defined" to be PROJECT="ABCD" |
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Create and populate a new suite
MusicBox_host/suites/suite_MusicBox_ABCD.xml
This file contains the schemes that will be called (and the order in which they will be called at the init, run and finalize steps). The first set of schemes are the list of both the init and run methods. It is quite possible that MusicBox_host/suites/suite_MusicBox_user-defined.xml suite will be sufficient and can be copied without modification except for the filename.
Create and populate the generated/ABCD directory
cd MICM_chemistry/generated mkdir ABCD -- copy in the required include files: For V1, these are:
-- copy in the required molecule information file
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