pt that does this
>> (attached). In this script for unit cell translation and
calculating
>> center-center distances, I converted the Cartesian coordinates to
>> fractional coords first. Then after the translation,I used the
>> inverse of the SCALE1 matrix
t;>>
> >>> REMARK 290 should be the easiest way for generating symmetry
> >> mates. Other routes are just going to give you the same results. As
> >> Jonathan already pointed out, the symm ops do not garantee that the
> >> symm copies are close to each oth
fun, I wrote a little python script that
>> does this (attached). In this script for unit cell translation and
>> calculating center-center distances, I converted the Cartesian coordinates
>> to fractional coords first. Then after the translation,I used the inverse
>> of the SCALE1
est
>> > to the orignal 1555 copy. Just for fun, I wrote a little python script
>> > that does this (attached). In this script for unit cell translation and
>> > calculating center-center distances, I converted the Cartesian coordinates
>> > to fractional coords first. Then af
eed to read wikipedia on geometry . But as noted in the script the
> distances should better be calculated in Cartesian.
> >
> > Zhijie
> >
> >
> > From: CCP4 bulletin board on behalf of orly
> avraham
> > Sent: Friday,
Cartesian coords. This way I don't
> need to read wikipedia on geometry . But as noted in the script the
> distances should better be calculated in Cartesian.
> >
> > Zhijie
> >
> >
> > From: CCP4 bulletin board on behalf of orly
_
> From: CCP4 bulletin board on behalf of orly avraham
>
> Sent: Friday, January 10, 2020 3:30 PM
> To: CCP4BB@JISCMAIL.AC.UK
> Subject: [ccp4bb] Generating symmetry mates using python
>
> Hi all,
>
> I am a crystallographer currently emplo
y 😋. But as noted in the script the
> distances should better be calculated in Cartesian.
>
> Zhijie
>
> --
> *From:* CCP4 bulletin board on behalf of orly
> avraham
> *Sent:* Friday, January 10, 2020 3:30 PM
> *To:* CCP4BB@JISCMAIL.AC.UK
&
bject: [ccp4bb] Generating symmetry mates using python
Hi all,
I am a crystallographer currently employing computational methods as well as
experimental crystallography.
I am trying to generate symmetry mates in python (working with pandas
dataframes), in order to analyze inter-sub-unit interactions.
Happy New Year indeed. Thank you.
If this is not just a personal programming exercise, Orly Avraham might
also take a look at PISA, python-mmdb and/or gemmi.
Paul.
On 10/01/2020 21:48, Jonathan Cooper wrote:
Hello, I am sure that you have found that if you apply the symmetry
operations yours
Hello, I am sure that you have found that if you apply the symmetry operations
yourself, the resulting molecules can come out miles apart, so you need to find
the right unit cell translations that bring them close together again to
generate the real crystal packing. Coot does all this very well
Hi all,
I am a crystallographer currently employing computational methods as well
as experimental crystallography.
I am trying to generate symmetry mates in python (working with pandas
dataframes), in order to analyze inter-sub-unit interactions. To do so I am
trying to use the info in "REMARK 290
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