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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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; |
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|
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statement : assignment |
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< |
| componentblock |
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< |
| moleculeblock |
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< |
| zconstraintblock |
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< |
; |
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> |
| componentblock |
| 39 |
> |
| moleculeblock |
| 40 |
> |
| zconstraintblock |
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> |
| restraintblock |
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> |
| flucqblock |
| 43 |
> |
| rnemdblock |
| 44 |
> |
; |
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|
|
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– |
|
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assignment : #(ASSIGNEQUAL id:ID constant[#id]) //{blockStack.top()->assign(#ID->getText(),);} |
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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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+ |
; |
| 78 |
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|
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+ |
flucqblock : #(FLUCQ {FluctuatingChargeParameters* flucQpars = new FluctuatingChargeParameters(); blockStack.push(flucQpars);} |
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+ |
(assignment)* |
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+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addFluctuatingChargeParameters(flucQpars);} |
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+ |
; |
| 83 |
+ |
|
| 84 |
+ |
rnemdblock : #(RNEMD {RNEMDParameters* rnemdPars = new RNEMDParameters(); blockStack.push(rnemdPars);} |
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+ |
(assignment)* |
| 86 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRNEMDParameters(rnemdPars);} |
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+ |
; |
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+ |
|
| 89 |
+ |
|
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moleculeblock : #(MOLECULE {MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);} |
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(moleculestatement)* |
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ENDBLOCK ) {blockStack.top()->validate(); blockStack.pop(); currConf->addMoleculeStamp(currMoleculeStamp);} |
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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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| #(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);} |
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+ |
(inversionstatement)* |
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+ |
ENDBLOCK ) { |
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+ |
blockStack.top()->validate(); |
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+ |
blockStack.pop(); |
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+ |
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 |
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{ |
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|
int index; |