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#include "io/Globals.hpp" |
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#include "utils/StringUtils.hpp" |
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using namespace std; |
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< |
using namespace oopse; |
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> |
using namespace OpenMD; |
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} |
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options |
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{ |
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|
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options |
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{ |
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< |
k = 3; |
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> |
k = 1; |
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importVocab = MD; |
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} |
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{ |
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| componentblock |
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| moleculeblock |
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| zconstraintblock |
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+ |
| restraintblock |
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; |
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|
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|
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(assignment)* |
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ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp);} |
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; |
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+ |
|
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restraintblock : #(RESTRAINT {RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp);} |
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(assignment)* |
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ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp);} |
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; |
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|
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moleculeblock : #(MOLECULE {MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);} |
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(moleculestatement)* |
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| bondblock |
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| bendblock |
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| torsionblock |
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+ |
| inversionblock |
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| rigidbodyblock |
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| cutoffgroupblock |
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| fragmentblock |
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} |
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: assignment |
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| #(MEMBERS ivec=inttuple) {currTorsionStamp->setMembers(ivec);} |
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+ |
; |
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|
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+ |
inversionblock : #(INVERSION {InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp);} |
177 |
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(inversionstatement)* |
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+ |
ENDBLOCK ) { |
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+ |
blockStack.top()->validate(); |
180 |
+ |
blockStack.pop(); |
181 |
+ |
MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); |
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+ |
currMoleculeStamp->addInversionStamp(currInversionStamp); |
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+ |
} |
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; |
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+ |
|
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+ |
inversionstatement |
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{ |
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int icent; |
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+ |
InversionStamp* currInversionStamp = static_cast<InversionStamp*>(blockStack.top()); |
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+ |
} |
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: assignment |
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| #(CENTER icent=intConst) {currInversionStamp->setCenter(icent);} |
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; |
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|
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rigidbodyblock |