[gmx-users] Basic Understanding about Gromacs C library

[Murilo Kramar]

Hello Friends,


I've been working in the template and now I have a bit more understanding
of how to work on it. Now I'm facing a problem wherein I want to make new
selections other than the original selection that is updated by gmx_ana_do()
<http://gromacs.sourcearchive.com/documentation/4.5.5/trajana_8c_source.html#l01612>.
Basically, I should pick one of the atoms selected as a "guest" and then
select other atoms of the same type that are in a specif range (so called
"neighbor") so I can measure the distance from the guest and from each
neighbor to a specif position.

Is there any function that allows me to make another selection inside the
analyze function or I need to write one by my own?

When I take a look to the gmx_select I identify that maybe these lines
could provide me something:

 /* Initialize reference calculation for masks */
    if (fnMask)
    {
        gmx_ana_get_topology
<http://gromacs.sourcearchive.com/documentation/4.5.5/trajana_8h_a0ce1b0898eb2b80ce978d71384c5f46d.html#a0ce1b0898eb2b80ce978d71384c5f46d>(trj,
FALSE, &top, NULL);
        snew(d.mmap, 1);
        gmx_ana_indexmap_init
<http://gromacs.sourcearchive.com/documentation/4.5.5/indexutil_8h_a2e5d3992948d98b2911d3946a81252fc.html#a2e5d3992948d98b2911d3946a81252fc>(d.mmap,
sel[0]->g <http://gromacs.sourcearchive.com/documentation/4.5.5/structgmx__ana__selection__t_ab687572f077b2c60cc40f8f763d75d29.html#ab687572f077b2c60cc40f8f763d75d29>,
top, sel[0]->p <http://gromacs.sourcearchive.com/documentation/4.5.5/structgmx__ana__selection__t_a47df2484de4409ea55854a73596fd473.html#a47df2484de4409ea55854a73596fd473>.m
<http://gromacs.sourcearchive.com/documentation/4.5.5/structgmx__ana__pos__t_a7e0c3f28330c1336b49b9992a9885e20.html#a7e0c3f28330c1336b49b9992a9885e20>.type
<http://gromacs.sourcearchive.com/documentation/4.5.5/structgmx__ana__indexmap__t_a806f5456c1f90f4bb38c223aa4f81244.html#a806f5456c1f90f4bb38c223aa4f81244>);
    }Am I heading to the correct path or am I missing something?


I appreciate the help,


Murilo.