Re: [ccp4bb] refmac-extra-params

2017-08-25 Thread Dr A.A. Jalan 
 

Dear Prof Emsley 

That worked! 

Thanks 

Abhishek 

On 2017-08-24 17:42, Paul Emsley wrote: 

> On 24/08/17 16:29, Dr A.A. Jalan wrote:
> 
>> I am trying to change the default refmac run parameters in coot. For this, I 
>> created a refmac-extra-params file in the directory from where coot is 
>> launched. (set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI BREF 
>> ANIS"))
> 
> You can set refmac-extra-params in 2 ways. Either add to your ~/.coot file:
> 
> (set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI BREF ANISO"))
> 
> or recreate a file called refmac-extra-params (like you have done) with 
> contents
> 
> MAKE HYDROGENS ALL
> REFI BREF ANISO
> 
> Sorry if that was not clear in the documentation.
> 
> Regards,
> 
> Paul.

Re: [ccp4bb] refmac-extra-params

2017-08-24 Thread Paul Emsley 

On 24/08/17 16:29, Dr A.A. Jalan wrote:


I am trying to change the default refmac run parameters in coot. For 
this, I created a refmac-extra-params file in the directory from where 
coot is launched.


(set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI BREF ANIS"))



You can set refmac-extra-params in 2 ways. Either add to your ~/.coot file:

(set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI BREF ANISO"))

or recreate a file called refmac-extra-params (like you have done) with 
contents


MAKE HYDROGENS ALL
REFI BREF ANISO

Sorry if that was not clear in the documentation.

Regards,

Paul.

[ccp4bb] refmac-extra-params

2017-08-24 Thread Dr A.A. Jalan 
 

Dear all, 

I am trying to change the default refmac run parameters in coot. For
this, I created a refmac-extra-params file in the director from where
coot is launched. 

(set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI BREF ANIS")) 

But these modification are ignored through the following message in the
log file, 

Data line--- MAKE HYDROGENS NO
 Data line--- NCYCLES 0
 Data line--- WEIGHT AUTO 5
 Data line--- (set! refmac-extra-params (list "MAKE HYDROGENS ALL" "REFI
BREF ANIS"))
===> Warning: Unrecognized keyword: (SET
 Data line--- END 

I was wondering if I am missing something. I have also tried "set"
without the "!" and "define" but in vain. 

Please could anyone point me to a solution. 

best regards, 

Abhishek