On 08 Aug 2016, at 16:01, Robert Hanson <hans...@stolaf.edu> wrote:
> I see this in 1.8.2.1:
>
> #define _PyMOL_VERSION "1.8.2.1"
>
> and in AtomInfo.h:
>
> #if _PyMOL_VERSION_int < 1770
> #define AtomInfoVERSION 176
> #define BondInfoVERSION 176
> #elif _PyMOL_VERSION_int < 1810
> #define AtomInfoVERSION 177
> #define BondInfoVERSION 177
> #else
> #define AtomInfoVERSION 181
> #define BondInfoVERSION 181
> #endif
>
> So that must be where that 181 version indicator is coming from in a PSE file
> saved by 1.8.2.3, right?
Correct.
> But when you look at AtomInfoType in that same file, we see:
>
> typedef struct AtomInfoType {
> union {
> float * anisou; // only allocate with get_anisou
> int64_t dummyanisou;
> };
>
> lexidx_t segi;
> lexidx_t chain;
> lexidx_t resn;
> lexidx_t name;
> lexidx_t textType;
> lexidx_t custom;
> lexidx_t label;
> ...
>
> What am I missing?
You're looking at the wrong struct. When doing the binary dump, structs from
layer2/AtomInfoHistory.h are used. See
https://sourceforge.net/p/pymol/code/HEAD/tree/trunk/pymol/layer2/AtomInfoHistory.h#l187
Cheers,
Thomas
--
Thomas Holder
PyMOL Principal Developer
Schrödinger, Inc.
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