Re: [ccp4bb] pointless problem
Pointless will do the best it can with whatever data you give it, but if it is already merged then it can only check for under-merging, or for reindexing The normal use is for unmerged data as output by an integration program such as Mosflm or XDS, as a prelude for scaling with Aimless or Scala. It that case Friedel pairs will be present. Phil On 17 Nov 2011, at 09:32, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, dear Phil, how can a dataset be merged if the space group is unknown? Does pointless require the Friedel pairs present in the file, too? Tim On 11/17/2011 08:34 AM, Graeme Winter wrote: Dear Ping, You need the unmerged data for this - for instance the output from Mosflm or the XDS INTEGRATE step. Pointless works by comparing potentially symmetry related measurements. Best wishes, Graeme 2011/11/17 Ping Wang wangping...@sina.com: Dear all, I have a dataset with spacegroup undetermined. When I use POINTLESS to determine laue group, the program gave the fatal error: HKLIN is merged and no HKLREF is defined, SPACEGROUP or REINDEX. In the protocol of POINTLESS for the determination of LAUE group, HKLREF can be not specified. So I have no idea where the problem is. Can anyone give me some suggestions? Kind regrads. Ping - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOxNSaUxlJ7aRr7hoRAiFQAKDuNVeWbieYvqwMZNIOnRLS7NaA1QCeNQ+3 Sw5bBEwMUWWDWYunEJwWqsU= =Gzpp -END PGP SIGNATURE-
Re: [ccp4bb] 回复：Re: [ccp4bb] pointless problem
Hmm I am not sure about directly importing the .x files into pointless, but you could run them through scalepack in P1 and write out no merge original index, pointless can read that. Best wishes, Graeme 2011/11/17 wangping...@sina.com: Dear Graeme, I processed my data with HKL2000, How can I get the unmerged data or in which step to get the data I need? Thanks! - 原始邮件 - 发件人：Graeme Winter graeme.win...@gmail.com 收件人：CCP4BB@JISCMAIL.AC.UK 主题：Re: [ccp4bb] pointless problem 日期：2011年11月17日 15点34分
Re: [ccp4bb] pointless problem
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, dear Phil, how can a dataset be merged if the space group is unknown? Does pointless require the Friedel pairs present in the file, too? Tim On 11/17/2011 08:34 AM, Graeme Winter wrote: Dear Ping, You need the unmerged data for this - for instance the output from Mosflm or the XDS INTEGRATE step. Pointless works by comparing potentially symmetry related measurements. Best wishes, Graeme 2011/11/17 Ping Wang wangping...@sina.com: Dear all, I have a dataset with spacegroup undetermined. When I use POINTLESS to determine laue group, the program gave the fatal error: HKLIN is merged and no HKLREF is defined, SPACEGROUP or REINDEX. In the protocol of POINTLESS for the determination of LAUE group, HKLREF can be not specified. So I have no idea where the problem is. Can anyone give me some suggestions? Kind regrads. Ping - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOxNSaUxlJ7aRr7hoRAiFQAKDuNVeWbieYvqwMZNIOnRLS7NaA1QCeNQ+3 Sw5bBEwMUWWDWYunEJwWqsU= =Gzpp -END PGP SIGNATURE-
Re: [ccp4bb] pointless problem
Aaagh - you merge the POINT group! Not the spacegroup... Eleanor On 11/17/2011 09:32 AM, Tim Gruene wrote: -BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear all, dear Phil, how can a dataset be merged if the space group is unknown? Does pointless require the Friedel pairs present in the file, too? Tim On 11/17/2011 08:34 AM, Graeme Winter wrote: Dear Ping, You need the unmerged data for this - for instance the output from Mosflm or the XDS INTEGRATE step. Pointless works by comparing potentially symmetry related measurements. Best wishes, Graeme 2011/11/17 Ping Wangwangping...@sina.com: Dear all, I have a dataset with spacegroup undetermined. When I use POINTLESS to determine laue group, the program gave the fatal error: HKLIN is merged and no HKLREF is defined, SPACEGROUP or REINDEX. In the protocol of POINTLESS for the determination of LAUE group, HKLREF can be not specified. So I have no idea where the problem is. Can anyone give me some suggestions? Kind regrads. Ping - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOxNSaUxlJ7aRr7hoRAiFQAKDuNVeWbieYvqwMZNIOnRLS7NaA1QCeNQ+3 Sw5bBEwMUWWDWYunEJwWqsU= =Gzpp -END PGP SIGNATURE-
Re: [ccp4bb] 回复：Re: [ccp4bb] pointless problem
It doesn't matter about running scalepack in P1 - just set the nomerge option and read that sca file into pointless. Infuriationly - that file does NOT have the cell or the wavelength in the header so you have to add that by hand in the GUI Eleanor On 11/17/2011 09:03 AM, Graeme Winter wrote: Hmm I am not sure about directly importing the .x files into pointless, but you could run them through scalepack in P1 and write out no merge original index, pointless can read that. Best wishes, Graeme 2011/11/17wangping...@sina.com: Dear Graeme, I processed my data with HKL2000, How can I get the unmerged data or in which step to get the data I need? Thanks! - 原始邮件 - 发件人：Graeme Wintergraeme.win...@gmail.com 收件人：CCP4BB@JISCMAIL.AC.UK 主题：Re: [ccp4bb] pointless problem 日期：2011年11月17日 15点34分
Re: [ccp4bb] pointless problem
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Dear Eleanor, Sorry, but I don't see how your comment answers any of my two questions. Tim On 11/17/2011 12:10 PM, Eleanor Dodson wrote: Aaagh - you merge the POINT group! Not the spacegroup... Eleanor On 11/17/2011 09:32 AM, Tim Gruene wrote: Dear all, dear Phil, how can a dataset be merged if the space group is unknown? Does pointless require the Friedel pairs present in the file, too? Tim On 11/17/2011 08:34 AM, Graeme Winter wrote: Dear Ping, You need the unmerged data for this - for instance the output from Mosflm or the XDS INTEGRATE step. Pointless works by comparing potentially symmetry related measurements. Best wishes, Graeme 2011/11/17 Ping Wangwangping...@sina.com: Dear all, I have a dataset with spacegroup undetermined. When I use POINTLESS to determine laue group, the program gave the fatal error: HKLIN is merged and no HKLREF is defined, SPACEGROUP or REINDEX. In the protocol of POINTLESS for the determination of LAUE group, HKLREF can be not specified. So I have no idea where the problem is. Can anyone give me some suggestions? Kind regrads. Ping - -- - -- Dr Tim Gruene Institut fuer anorganische Chemie Tammannstr. 4 D-37077 Goettingen GPG Key ID = A46BEE1A -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iD8DBQFOxRRyUxlJ7aRr7hoRAtOOAKCn9ZMSbsW/vzAyGJzFpcaxa9wSgACgzMzz oWbJ7XMgbd5MvJzQ0tBR6bQ= =zRLp -END PGP SIGNATURE-
Re: [ccp4bb] pointless problem
Dear Ping, You need the unmerged data for this - for instance the output from Mosflm or the XDS INTEGRATE step. Pointless works by comparing potentially symmetry related measurements. Best wishes, Graeme 2011/11/17 Ping Wang wangping...@sina.com: Dear all, I have a dataset with spacegroup undetermined. When I use POINTLESS to determine laue group, the program gave the fatal error: HKLIN is merged and no HKLREF is defined, SPACEGROUP or REINDEX. In the protocol of POINTLESS for the determination of LAUE group, HKLREF can be not specified. So I have no idea where the problem is. Can anyone give me some suggestions? Kind regrads. Ping
