Re: [ccp4bb] AIMLESS unmerged MTZ output

[Phil]

Yes it should change in a new format to replace MTZ

Sent from my iPhone

> On 24 Jun 2017, at 11:52, Eleanor Dodson  wrote:
> 
> This reminds me - one of the sensible things in SCALEPACK unmerged is it 
> lists explicitly:
>  (h k l) unique followed by (h' k' l') measured. I think the M/ISYM was 
> introduced to save file space but it is kind of redundant now! and a bit 
> flawed, as it depends on assigned symop numbering ,   Is it time to chang?? 
> E 
> 
>   
> 
>> On 23 June 2017 at 22:18, Phil  wrote:
>> ISYM/2 is the symmetry number used to generate the unique hkl from the 
>> original. If ISYM is odd then it is the symop. If even then the symop is 
>> negated. Thus ISYM = 1 = h,k,l. ISYM = 2 = -h,-k,-l
>> Symmetry number is order of operators 
>> There is some code in C in the CCP4 library and in C++ in eg Aimless
>> Phil
>> 
>> 
>> Sent from my iPhone
>> 
>>> On 23 Jun 2017, at 18:46, wtempel  wrote:
>>> 
>>> Hello Phil,
>>> the order of reflections, or the order of operators? How would I reproduce 
>>> "Orig." H K L, as VIEWHKL appears to do?
>>> Thank you.
>>> Wolfram
>>> 
 On Fri, Jun 23, 2017 at 1:50 AM, Phil  wrote:
  Yes. With the caveat that ISYM refers to the symmetry operators in the 
 order they are stored in the MTZ file
 Phil
 
 Sent from my iPhone
 
 > On 22 Jun 2017, at 17:04, wtempel  wrote:
 >
 > Hello all,
 >
 > Are the following statements regarding AIMLESS unmerged mtz output 
 > accurate?
 > - the H, K, L, M/ISYM columns are sufficient to recover the "original" H 
 > K L indices.
 > - a combination of "original" H K L and the BATCH value is unique inside 
 > the file.
 >
 > Thank you in advance.
 > Wolfram Tempel
>>> 
> 

Re: [ccp4bb] AIMLESS unmerged MTZ output

[Eleanor Dodson]

This reminds me - one of the sensible things in SCALEPACK unmerged is it
lists explicitly:
 (h k l) unique followed by (h' k' l') measured. I think the M/ISYM was
introduced to save file space but it is kind of redundant now! and a bit
flawed, as it depends on assigned symop numbering ,   Is it time to chang??
E



On 23 June 2017 at 22:18, Phil  wrote:

> ISYM/2 is the symmetry number used to generate the unique hkl from the
> original. If ISYM is odd then it is the symop. If even then the symop is
> negated. Thus ISYM = 1 = h,k,l. ISYM = 2 = -h,-k,-l
> Symmetry number is order of operators
> There is some code in C in the CCP4 library and in C++ in eg Aimless
> Phil
>
>
> Sent from my iPhone
>
> On 23 Jun 2017, at 18:46, wtempel  wrote:
>
> Hello Phil,
> the order of reflections, or the order of operators? How would I reproduce
> "Orig." H K L, as VIEWHKL appears to do?
> Thank you.
> Wolfram
>
> On Fri, Jun 23, 2017 at 1:50 AM, Phil  wrote:
>
>>  Yes. With the caveat that ISYM refers to the symmetry operators in the
>> order they are stored in the MTZ file
>> Phil
>>
>> Sent from my iPhone
>>
>> > On 22 Jun 2017, at 17:04, wtempel  wrote:
>> >
>> > Hello all,
>> >
>> > Are the following statements regarding AIMLESS unmerged mtz output
>> accurate?
>> > - the H, K, L, M/ISYM columns are sufficient to recover the "original"
>> H K L indices.
>> > - a combination of "original" H K L and the BATCH value is unique
>> inside the file.
>> >
>> > Thank you in advance.
>> > Wolfram Tempel
>>
>
>

Re: [ccp4bb] AIMLESS unmerged MTZ output

[Phil]

ISYM/2 is the symmetry number used to generate the unique hkl from the 
original. If ISYM is odd then it is the symop. If even then the symop is 
negated. Thus ISYM = 1 = h,k,l. ISYM = 2 = -h,-k,-l
Symmetry number is order of operators 
There is some code in C in the CCP4 library and in C++ in eg Aimless
Phil


Sent from my iPhone

> On 23 Jun 2017, at 18:46, wtempel  wrote:
> 
> Hello Phil,
> the order of reflections, or the order of operators? How would I reproduce 
> "Orig." H K L, as VIEWHKL appears to do?
> Thank you.
> Wolfram
> 
>> On Fri, Jun 23, 2017 at 1:50 AM, Phil  wrote:
>>  Yes. With the caveat that ISYM refers to the symmetry operators in the 
>> order they are stored in the MTZ file
>> Phil
>> 
>> Sent from my iPhone
>> 
>> > On 22 Jun 2017, at 17:04, wtempel  wrote:
>> >
>> > Hello all,
>> >
>> > Are the following statements regarding AIMLESS unmerged mtz output 
>> > accurate?
>> > - the H, K, L, M/ISYM columns are sufficient to recover the "original" H K 
>> > L indices.
>> > - a combination of "original" H K L and the BATCH value is unique inside 
>> > the file.
>> >
>> > Thank you in advance.
>> > Wolfram Tempel
> 

Re: [ccp4bb] AIMLESS unmerged MTZ output

[wtempel]

Hello Phil,
the order of reflections, or the order of operators? How would I reproduce
"Orig." H K L, as VIEWHKL appears to do?
Thank you.
Wolfram

On Fri, Jun 23, 2017 at 1:50 AM, Phil  wrote:

>  Yes. With the caveat that ISYM refers to the symmetry operators in the
> order they are stored in the MTZ file
> Phil
>
> Sent from my iPhone
>
> > On 22 Jun 2017, at 17:04, wtempel  wrote:
> >
> > Hello all,
> >
> > Are the following statements regarding AIMLESS unmerged mtz output
> accurate?
> > - the H, K, L, M/ISYM columns are sufficient to recover the "original" H
> K L indices.
> > - a combination of "original" H K L and the BATCH value is unique inside
> the file.
> >
> > Thank you in advance.
> > Wolfram Tempel
>

Re: [ccp4bb] AIMLESS unmerged MTZ output

[Phil]

 Yes. With the caveat that ISYM refers to the symmetry operators in the order 
they are stored in the MTZ file
Phil

Sent from my iPhone

> On 22 Jun 2017, at 17:04, wtempel  wrote:
> 
> Hello all,
> 
> Are the following statements regarding AIMLESS unmerged mtz output accurate?
> - the H, K, L, M/ISYM columns are sufficient to recover the "original" H K L 
> indices.
> - a combination of "original" H K L and the BATCH value is unique inside the 
> file.
> 
> Thank you in advance.
> Wolfram Tempel

Re: [ccp4bb] AIMLESS unmerged MTZ output

[Eleanor Dodson]

I believe so!
Eleanor

On 22 June 2017 at 17:04, wtempel  wrote:

> Hello all,
>
> Are the following statements regarding AIMLESS unmerged mtz output
> accurate?
> - the H, K, L, M/ISYM columns are sufficient to recover the "original" H K
> L indices.
> - a combination of "original" H K L and the BATCH value is unique inside
> the file.
>
> Thank you in advance.
> Wolfram Tempel
>