<br><br><div class="gmail_quote">On Sat, Apr 6, 2013 at 7:52 PM, francesco oteri <span dir="ltr"><<a href="mailto:francesco.oteri@gmail.com" target="_blank">francesco.oteri@gmail.com</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr">Dear gromacs developers,<div>on the webpage describing the data sructures (<a href="http://www.gromacs.org/Developer_Zone/Programming_Guide/Data_Structures" target="_blank">http://www.gromacs.org/Developer_Zone/Programming_Guide/Data_Structures</a>)</div>
<div>it is written that "<span style="background-color:rgb(254,254,254);color:rgb(119,119,119);font-size:12px;line-height:18px">t_iparams *iparams; </span><em style="color:rgb(119,119,119);font-size:12px;line-height:18px">//matrix of size atnrČ with interaction params"</em></div>
<div><span style="background-color:rgb(254,254,254);color:rgb(119,119,119);font-size:12px;line-height:18px"></span><div><br></div>but looking at the different part of the code (ex pr_iparams in txtdump.c) it is clear that in iparams there are all the parameters for the possible nteractions, so for sure is more than atnr**2 and it seems to me that the size should be ntypes. </div>
<div><br></div><div>Am I wrong? </div></div></blockquote><div><br></div><div>Probably not. The code is definitive. The size of a matrix is whatever it was given when it was allocated. A comment is a doubtful secondary source of information. A webpage is even less likely to be definitive :-)</div>
<div><br></div><div>That programming guide was contributed by a user some years ago, and AFAIK could have any sort of inaccuracies. One of the lessons of history is that documentation that is not in the code does not get maintained when the code changes. For 5.0, there are plans to a) document better, and b) make that available via Doxygen.</div>
<div><br></div><div>Mark</div><div><br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr"><span class="HOEnZb"><font color="#888888"><div><br></div><div>
Francesco </div></font></span></div>
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