Not more than 80 characters of line are parsed. #1
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ghost
assigned 
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Ok, this is something I also will need to look at..... On 02/04/2014 09:36 AM, amrein wrote:
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I changed most of the character arrays now to a length of 200, is there a way to use dynamic array sizes (like in C++ strings) for characters? |
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character(len=*) |
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or |
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Thanks, I will see that this gets changed globally ... |
…changing some of the logic in the topology generation, please check that the new binary reproduces known topologies first. Blame please towards me at [email protected] Also some small first fix for the FEP file loading in qcalc to make sure iqatom is set to 0.
Various cleanup operations. Mainly restores. Going back to the way ALL unix based programs work, that is, by invoking one executable with a simple name, e.g. charmm, sander, gmx, mdrun, resp, xleap, no more qfep5 or even worst! UPPERCASE Qfep5, as if it was a bad windows executable of sorts. This is in line with the documentation. Take a good look at the Fortran Best Practices: http://www.fortran90.org/src/best-practices.html Or at the gromacs coding rules: http://jenkins.gromacs.org/job/Documentation_Nightly_master/javadoc/dev-manual/formatting.html In principle, following a pep8 python style in Fortran is useful. You are not coding alone! Still tons of clean-up work is needed for code readability and a developers manual is a most. I am writing in LaTeX as it is easy to maintain and could be eventually translated directly to html or markdown if the need arises.
Q parses only the first 80 characters of the fep-file-path (and crashes with non-sense error).
E.g. the following input will crash Q with no "atom-section found":
fep /path/to/wherever/i/store/my/genious/fepfile/because/it/stays/the/same/for/all/my/runs/fep.fep
Q tries the following "file" and is crashing with "[atom]"-section not found in fepfile:
/path/to/wherever/i/store/my/genious/fepfile/because/it/stays/the/same/for/all/
Workaround:
copy the file into local directory or use a soft-/hardlink ...
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