nmr ​
Implementation level ​
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
Template attributes ​
| Attribute | Value |
|---|---|
| source | AMS ADF log |
| id | nmr |
| name | NMR module |
| pattern | \s+\*\s+\|\s+N\sM\sR\s+\|\s+\*.* |
| endPattern | \s*N\s+M\s+R\s+E\s+X\s+I\s+T\s* |
| endPattern2 | ~ |
| offset | -10 |
| endOffset | 1 |
| repeat | * |
| xml:base | nmr/nmr.xml |
Comment ​
*******************************************************************************
* *
* ------------------------------------- *
* Amsterdam Density Functional (ADF) 2009.01 September 29th, 2009*
* ------------------------------------- *
* Build 200912192153 *
* *
* *
* ================= *
* | | *
* | N M R | *
* | | *
* ================= *
* *
* *
* Online information and documentation: http://www.scm.com *
* E-mail: support@scm.com info@scm.com *
* *
* Scientific publications using ADF results must be properly referenced *
* See the User Manuals (or the web site) for recommended citations *
* The terms and conditions of the End User License Agreement apply to *
* the use of ADF, http://www.scm.com/Sales/LicAgreement.html *
* *
************************* pentium64_linux / hpmpi ***************************
NMR 2009.01 RunTime: Sep20-2011 16:34:49
...
NUCLEAR COORDINATES (ANGSTROMS):
--------------------------------
C ( 1): 4.7284 2.1304 0.0000
O ( 2): 3.3981 2.6699 0.0000
O ( 3): 1.6678 -2.3615 2.9062
...
*******************************************************************************
N M R E X I T
Template definition ​
xml
<templateList> <xi:include href="nmr/../program.header.xml" /> <xi:include href="nmr/nuclear.coordinates.xml" /> <xi:include href="nmr/nucleus.xml" />
</templateList>