Re: [gmx-users] for help about reading xtc file

2013-08-16 Thread Mark Abraham
It can be done either way. Whether to do it is up to you. The compiler is obviously reporting that your attempt to duplicate the code wasn't far-reaching enough. I suggest that extending the interface in the header file to return the position, and also to seek to a given position is a much better a

Re: [gmx-users] for help about reading xtc file

2013-08-16 Thread Xu, Yechuan
If the xdrfile library can't do what I want, writing out the frames is an alternative. I know that the MDAnalysis has modified the xdrfile library to do seeking xtc file. But it seems that they do a python wrapper. Thanks, YC On Aug 16, 2013, at 12:35 PM, Mark Abraham wrote: > That's only worth

Re: [gmx-users] for help about reading xtc file

2013-08-16 Thread Mark Abraham
That's only worth bothering with if you'll do that re-read several times. Is writing out the frame(s) of interest a better solution? Mark On Fri, Aug 16, 2013 at 6:25 PM, Xu, Yechuan wrote: > Yes, I realized that it is a opaque structure. > I just want to read a certain frame from the > xtc file

Re: [gmx-users] for help about reading xtc file

2013-08-16 Thread Xu, Yechuan
Yes, I realized that it is a opaque structure. I just want to read a certain frame from the xtc file. For example, last time I read the xtc file to a certain frame, I want to recorde the position and next time I can read the xtc file from there, not from beginning. Did anybody do that? Thanks, YC

Re: [gmx-users] for help about reading xtc file

2013-08-16 Thread Mark Abraham
On Thu, Aug 15, 2013 at 11:33 PM, Xu, Yechuan wrote: > Thank you for your reply. after I read the xdrfile.c, > > I changed the sentence as > pos=xdr_getpos((XDR*) (xtc->xdr)); > > like that in the file of xdrfile.c. I also copy the definition > for XDR and xdr_op to my own code. You can see those

Re: [gmx-users] for help about reading xtc file

2013-08-15 Thread Xu, Yechuan
Thank you for your reply. after I read the xdrfile.c, I changed the sentence as pos=xdr_getpos((XDR*) (xtc->xdr)); like that in the file of xdrfile.c. I also copy the definition for XDR and xdr_op to my own code. But I still got the errors: seekxtc.c:61:33: error: dereferencing pointer to inco

Re: [gmx-users] for help about reading xtc file

2013-08-15 Thread Mark Abraham
Right, because a pointer to an XDRFILE is neither a struct nor a union :-) Look at how these routines are used, and consult the header files for the right types to give them. Mark On Thu, Aug 15, 2013 at 7:29 PM, Xu, Yechuan wrote: > Hi Everyone, > > I want to read a certain frame in a xtc file.

[gmx-users] for help about reading xtc file

2013-08-15 Thread Xu, Yechuan
Hi Everyone, I want to read a certain frame in a xtc file. How can I do that? I see there are xdr_getpos() and xdr_setpos(). How should I use these functions? I tried: XDRFILE *xtc; unsigned int pos; pos=xdr_getpos(xtc.xdr); but I got: error: request for member ‘xdr’ in something not a structu