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#38582 12/21/22 03:01 PM
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Dear Charmm users and developers,


Hi. I am new to the Charmm. I am going through some scripts and found some keywords, like comlen, comlyn, etc. Can anyone suggest to me the meaning of these keywords? I am not able to find any documentation regarding these names. It will be great if anyone shares some documentation regarding this.

Rajarshi Roy #38583 12/21/22 07:29 PM
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Those are the names of internal variables used by the command parser; COMLYN is the string holding the current command line, and COMLEN is the last non-blank character in the string. They are typically more relevant to developers than users. They should not appear in CHARMM input scripts except perhaps as comments.


Rick Venable
computational chemist

rmv #38584 12/21/22 08:59 PM
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Thank you for your quick response. Yes, I wanted to know from the developer's perspective. Do we have any documentation regarding these kinds of internal variables?


Regards
Rajarshi Roy

Rajarshi Roy #38585 12/22/22 09:51 AM
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CHARMM contains more than a million lines of code in ca 10000 subroutines/functions. I don't know how many variables there are but probably around 100000.
They should be briefly documented in the routines where they are used; this is not always the case...
There is no overall documentation of variables, but in the directory source/ltm you will find files that define many of CHARMM's data structures,


Lennart Nilsson
Karolinska Institutet
Stockholm, Sweden
Rajarshi Roy #38586 12/22/22 01:35 PM
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Thank you for the detailed information.


Regards
Rajarshi Roy


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