On Tue, Dec 21, 2010 at 1:01 PM, pieremanuele canepa <pc...@kent.ac.uk>wrote:
> I see! Then change the last commitment. Why don't we see the initial and
> final models. These belong to two different structures and energies. You
> simplified my intial code but now you read only the initial or final
> structure.
>
hmm, my mistake. Should be reading them both.
>
> Thanks, Piero
>
> On Tue, Dec 21, 2010 at 6:58 PM, P.Canepa <pc...@kent.ac.uk> wrote:
>
>>
>> -------------------------------------------
>> From: Robert Hanson[SMTP:hans...@stolaf.edu <smtp%3ahans...@stolaf.edu>]
>> Sent: Tuesday, December 21, 2010 6:33:21 PM
>> To: pierocan...@users.sourceforge.net
>> Subject: Re: [Jmol-commits] SF.net SVN: jmol:[14857]
>> trunk/Jmol/src/org/jmol/adapter/readers/xtal/ GulpReader.java
>> Auto forwarded by a Rule If we use the primitive lattice vectors, then we
>> can't have the space group -- it must be P1. That's the problem.
>>
>> On Tue, Dec 21, 2010 at 11:08 AM, <pierocan...@users.sourceforge.net>wrote:
>>
>>> Revision: 14857
>>> http://jmol.svn.sourceforge.net/jmol/?rev=14857&view=rev
>>> Author: pierocanepa
>>> Date: 2010-12-21 17:08:05 +0000 (Tue, 21 Dec 2010)
>>>
>>> Log Message:
>>> -----------
>>>
>>>
>>> Modified Paths:
>>> --------------
>>> trunk/Jmol/src/org/jmol/adapter/readers/xtal/GulpReader.java
>>>
>>> Modified: trunk/Jmol/src/org/jmol/adapter/readers/xtal/GulpReader.java
>>> ===================================================================
>>> --- trunk/Jmol/src/org/jmol/adapter/readers/xtal/GulpReader.java
>>> 2010-12-21 13:34:15 UTC (rev 14856)
>>> +++ trunk/Jmol/src/org/jmol/adapter/readers/xtal/GulpReader.java
>>> 2010-12-21 17:08:05 UTC (rev 14857)
>>> @@ -41,7 +41,7 @@
>>> protected boolean checkLine() throws Exception {
>>> if (line.contains("Space group ")) {
>>> readSpaceGroup();
>>> - } else if (line.contains("Cartesian lattice vectors")) {
>>> + } else if (line.contains("Cartesian lattice vectors") ||
>>> line.contains("Surface cell parameters")) {
>>> readCellParameters();
>>> } else if (line.contains("Fractional coordinates of asymmetric unit
>>> :")
>>> || line.contains("Final fractional coordinates of atoms :")
>>> @@ -82,8 +82,8 @@
>>> }
>>>
>>> private void readSpaceGroup() throws Exception {
>>> - //spaceGroup = line.substring(line.indexOf(":") + 1).trim();
>>> - spaceGroup = "P1";
>>> + spaceGroup = line.substring(line.indexOf(":") + 1).trim();
>>> + //spaceGroup = "P1";
>>> setSpaceGroupName(spaceGroup);
>>> }
>>>
>>> @@ -96,7 +96,14 @@
>>> addPrimitiveLatticeVector(1, data, 3);
>>> addPrimitiveLatticeVector(2, data, 6);
>>> } else if (isSlab) {
>>> - // ? no examples
>>> + //See example 31 I cannot remember How we did for CRYSTAL?
>>> + discardLines(1);
>>> + String[] tokens = getTokens(line.substring(line.indexOf("=")));
>>> + float a = parseFloat(tokens[0]);
>>> + float alpha = parseFloat(tokens[3]);
>>> + tokens = getTokens(readLine());
>>> + float b = parseFloat(tokens[2]);
>>> + setUnitCell(a, b, -1, alpha, 90, 90);
>>> } else if (isPolymer) {
>>> // ? no examples
>>> }
>>>
>>>
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>>>
>>>
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>>
>>
>>
>> --
>> Robert M. Hanson
>> Professor of Chemistry
>> St. Olaf College
>> 1520 St. Olaf Ave.
>> Northfield, MN 55057
>> http://www.stolaf.edu/people/hansonr
>> phone: 507-786-3107
>>
>>
>> If nature does not answer first what we want,
>> it is better to take what answer we get.
>>
>> -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
>>
>
>
>
> --
> *Please consider the environment before printing this e-mail.*
> **
> Pieremanuele Canepa
> Room 104
> Functional Material Group
> School of Physical Sciences, Ingram Building,
> University of Kent, Canterbury, Kent,
> CT2 7NH
> United Kingdom
>
> e-mail: pc...@kent.ac.uk
> mobile: +44 (0) 7772-9756456
> -----------------------------------------------------------
>
>
>
> ------------------------------------------------------------------------------
> Forrester recently released a report on the Return on Investment (ROI) of
> Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even
> within 7 months. Over 3 million businesses have gone Google with Google
> Apps:
> an online email calendar, and document program that's accessible from your
> browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew
> _______________________________________________
> Jmol-developers mailing list
> Jmol-developers@lists.sourceforge.net
> https://lists.sourceforge.net/lists/listinfo/jmol-developers
>
>
--
Robert M. Hanson
Professor of Chemistry
St. Olaf College
1520 St. Olaf Ave.
Northfield, MN 55057
http://www.stolaf.edu/people/hansonr
phone: 507-786-3107
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
------------------------------------------------------------------------------
Forrester recently released a report on the Return on Investment (ROI) of
Google Apps. They found a 300% ROI, 38%-56% cost savings, and break-even
within 7 months. Over 3 million businesses have gone Google with Google Apps:
an online email calendar, and document program that's accessible from your
browser. Read the Forrester report: http://p.sf.net/sfu/googleapps-sfnew
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