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results-d3e10221.rst

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results

Implementation level
Type Status
CML extraction template image1
HTML5 representation image2
Template attributes
Attribute Value
source Amber log
id results
name Final results
pattern \s*FINAL\s*RESULTS\s*
endPattern \s*-{20,}.*
endOffset 0
xml:base job/results.xml

Input

FINAL RESULTS

NSTEP ENERGY RMS GMAX NAME NUMBER 1000 -2.9777E+04 4.2354E-01 1.1992E+01 C20 32

BOND = 2111.5836 ANGLE = 69.3578 DIHED = 14.1882 VDWAALS = 4939.8971 EEL = -36866.1371 HBOND = 0.0000 1-4 VDW = 7.6342 1-4 EEL = -53.5173 RESTRAINT = 0.0000

Output text

<comment class="example.output" id="results">
        <module cmlx:templateRef="results">
            <scalar dataType="xsd:double" dictRef="am:step">1000</scalar>
            <scalar dataType="xsd:double" dictRef="am:etot" units="nonsi2:kcal.mol-1">-2.9777E+04</scalar>
            <scalar dataType="xsd:double" dictRef="am:rms">4.2354E-01</scalar>
            <scalar dataType="xsd:double" dictRef="am:gmax">1.1992E+01</scalar>
            <scalar dataType="xsd:double" dictRef="am:bond" units="nonsi2:kcal.mol-1">2111.5836</scalar>
            <scalar dataType="xsd:double" dictRef="am:angle" units="nonsi2:kcal.mol-1">69.3578</scalar>
            <scalar dataType="xsd:double" dictRef="am:dihed" units="nonsi2:kcal.mol-1">14.1882</scalar>
            <scalar dataType="xsd:double" dictRef="am:vdwaals" units="nonsi2:kcal.mol-1">4939.8971</scalar>
            <scalar dataType="xsd:double" dictRef="am:eel" units="nonsi2:kcal.mol-1">-36866.1371</scalar>
            <scalar dataType="xsd:double" dictRef="am:hbond">0.0000</scalar>
            <scalar dataType="xsd:double" dictRef="am:vdw14" units="nonsi2:kcal.mol-1">7.6342</scalar>
            <scalar dataType="xsd:double" dictRef="am:eel14" units="nonsi2:kcal.mol-1">-53.5173</scalar>
            <scalar dataType="xsd:double" dictRef="am:restraint" units="nonsi2:kcal.mol-1">0.0000</scalar>      
        </module>
    </comment>

Template definition

<templateList>  <template id="section" pattern="\s*NSTEP.*" endPattern="\s*">    <record />    <record>{I,am:step}{E,am:etot}{E,am:rms}{E,am:gmax}.*</record>    <transform process="pullup" xpath=".//cml:scalar" repeat="3" />
        </template>  <template id="section" pattern="(.+=){4}.+" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record>{X,am:name}={F,am:value}{X,am:name}={F,am:value}{X,am:name}={F,am:value}{X,am:name}={F,am:value}</record>    <transform process="setValue" xpath=".//cml:scalar[@dictRef='am:name']" value="$string(lower-case(./text()))" />    <transform process="setValue" xpath=".//cml:scalar[@dictRef='am:name']" value="$string(replace(./text(), '[-_ ]', '.'))" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="pullup" xpath=".//cml:scalar" repeat="3" />                 
        </template>  <template id="section" pattern="(.+=){3}.+" endPattern=".*" endPattern2="~" endOffset="0" repeat="*">    <record>{X,am:name}={F,am:value}{X,am:name}={F,am:value}{X,am:name}={F,am:value}</record>    <transform process="setValue" xpath=".//cml:scalar[@dictRef='am:name']" value="$string(lower-case(./text()))" />    <transform process="setValue" xpath=".//cml:scalar[@dictRef='am:name']" value="$string(replace(./text(), '[-_ ]', '.'))" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="createNameValue" xpath="./cml:list/cml:list" name="./cml:scalar[@dictRef='am:name'][position() = 1]" value="./cml:scalar[@dictRef='am:value'][position()= 1]" />    <transform process="pullup" xpath=".//cml:scalar" repeat="3" />                   
        </template>

    </templateList>
<transform process="delete" xpath=".//cml:module" />
<transform process="delete" xpath=".//cml:list" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:time(ps)']" name="dictRef" value="am:time" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:temp(k)']" name="dictRef" value="am:temp" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:1.4.nb']" name="dictRef" value="am:nb14" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:1.4.eel']" name="dictRef" value="am:eel14" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:1.4.vdw']" name="dictRef" value="am:vdw14" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='am:time']" value="nonsi:picoseconds" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='am:temp']" value="si:k" />
<transform process="addUnits" xpath="./cml:scalar[@dictRef='am:temp']" value="nonsi:k" />
<transform process="addUnits" xpath="./cml:scalar[matches(@dictRef, 'am:e.*') ]" value="nonsi2:kcal.mol-1" />
<transform process="addUnits" xpath="./cml:scalar[matches(@dictRef, 'am:(bond|angle|dihed|nb14|eel14|vdwaals|vdw14|restraint|virial)') ]" value="nonsi2:kcal.mol-1" />
<transform process="addUnits" xpath="./cml:scalar[matches(@dictRef, 'am:press') ]" value="nonsi2:bar" />
<transform process="addAttribute" xpath="./cml:scalar" name="dataType" value="xsd:double" />
<transform process="addAttribute" xpath="./cml:scalar[@dictRef='am:nstep']" name="dataType" value="xsd:integer" />