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.
Thanks, Piero
On Tue, Dec 21, 2010 at 6:58 PM, P.Canepa <[email protected]> wrote:
>
> -------------------------------------------
> From: Robert Hanson[SMTP:[email protected] <smtp%[email protected]>]
> Sent: Tuesday, December 21, 2010 6:33:21 PM
> To: [email protected]
> 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, <[email protected]>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
>> }
>>
>>
>> This was sent by the SourceForge.net collaborative development platform,
>> the world's largest Open Source development site.
>>
>>
>> ------------------------------------------------------------------------------
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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.*
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Pieremanuele Canepa
Room 104
Functional Material Group
School of Physical Sciences, Ingram Building,
University of Kent, Canterbury, Kent,
CT2 7NH
United Kingdom
e-mail: [email protected]
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
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