General Info

Table 1. ADF - General Info - Main fields

FieldSourceSample value
Title Set on Browse calculation publication Sample calculation
Browse Item URL pointing Browse published item https://argo.urv.es:8080/jspui/handle/123456789/6
Program program.header template ADF 2007
Author Username fullname Alvarez Moreno, Moises
Formula Atom count from final geometry H 1 O 40 P 1 Ti 1 W 11
Calculation typeCustom logic[1] Geometry optimization Minimum
MethodDFTDFT


Table 2. ADF - General Info - Additional fields (if thermochemistry module exists)

FieldSourceSample value
Temperature <scalar dictRef="cc:temp"> 300 K
Pressure <scalar dictRef="cc:press"> 1.0 atm


Example 1. ADF - General Info - HTML example/s


[1]



[1]

string adf:getCalcType (runtype,  
 hasVibrations,  
 isMininum,  
 isQuild,  
 isNMR); 
string runtype ;
boolean hasVibrations ;
boolean isMininum ;
boolean isQuild ;
boolean isNMR ;
 

                            
    $runtype        Refers to <scalar dataType="xsd:string" dictRef="cc:runtype">
    $hasVibrations  Exists module <module cmlx:templateRef="vibrations" > ?
    $isMinimum      All frequencies from <module cmlx:templateRef="vibrations" > are positive?
    $isQuild        Exists module <module cmlx:templateRef="quild.iteration" > ?
    $isNMR          Exists module <module cmlx:templateRef="nucleus" > ?                            
               
    
    <!-- Calculation type related constants -->
    <xsl:variable name="adf:GeometryOptimization" select="'Geometry optimization'" />
    <xsl:variable name="adf:SinglePoint" select="'Single point'" />
    <xsl:variable name="adf:TransitionState" select="'TS'" />
    <xsl:variable name="adf:Frequencies" select="'Frequencies'" />
    <xsl:variable name="adf:Minimum" select="'Minimum'"/>
    <xsl:variable name="adf:Quild" select="'Quild'" />    
    <xsl:variable name="adf:NMR" select="'NMR'" />
    
    <!-- Calculation type variables -->
    <xsl:variable name="calcType" select="
        if(compare($runType,'GEOMETRY OPTIMIZATION') = 0) 
            then $adf:GeometryOptimization 
        else
            if(compare($runType,'SINGLE POINT') = 0)
                then $adf:SinglePoint
            else
                if(compare($runType,'TRANSITION STATE') = 0)
                    then $adf:TransitionState
                else
                    if(compare($runType,'FREQUENCIES') = 0)
                        then $adf:Frequencies
                    else
                        $adf:SinglePoint" />              
    
    <xsl:variable name="vibrations" select="
        if($hasVibrations)
            then if($isMinimum)
                    then concat(' ', $adf:Minimum)
                 else
                     if(compare($calcType,$adf:TransitionState) != 0) 
                         then concat(' ',$adf:TransitionState)
                     else 
                         ''
        else ''" />
        
    <xsl:variable name="quild" select="
        if($isQuild)
            then concat(' ',$adf:Quild)
        else
            ''" />
        
    <xsl:variable name="nmr" select="
        if($isNMR)
            then concat(' ',$adf:NMR)
        else
            ''"
    />
    <xsl:sequence select="concat($calcType, $vibrations, $quild, $nmr)"/>