results¶
| Type | Status |
|---|---|
| CML extraction template |  |
| HTML5 representation | |
| 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" />