| 4 |
|
#include "io/Globals.hpp" |
| 5 |
|
#include "utils/StringUtils.hpp" |
| 6 |
|
using namespace std; |
| 7 |
< |
using namespace oopse; |
| 7 |
> |
using namespace OpenMD; |
| 8 |
|
} |
| 9 |
|
options |
| 10 |
|
{ |
| 15 |
|
|
| 16 |
|
options |
| 17 |
|
{ |
| 18 |
< |
k = 3; |
| 18 |
> |
k = 1; |
| 19 |
|
importVocab = MD; |
| 20 |
|
} |
| 21 |
|
{ |
| 38 |
|
| componentblock |
| 39 |
|
| moleculeblock |
| 40 |
|
| zconstraintblock |
| 41 |
+ |
| restraintblock |
| 42 |
|
; |
| 43 |
|
|
| 44 |
|
|
| 69 |
|
(assignment)* |
| 70 |
|
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addZConsStamp(currZConsStamp);} |
| 71 |
|
; |
| 72 |
+ |
|
| 73 |
+ |
restraintblock : #(RESTRAINT {RestraintStamp* currRestraintStamp = new RestraintStamp(); blockStack.push(currRestraintStamp);} |
| 74 |
+ |
(assignment)* |
| 75 |
+ |
ENDBLOCK ) {blockStack.top()->validate();blockStack.pop(); currConf->addRestraintStamp(currRestraintStamp);} |
| 76 |
+ |
; |
| 77 |
|
|
| 78 |
|
moleculeblock : #(MOLECULE {MoleculeStamp* currMoleculeStamp = new MoleculeStamp(); blockStack.push(currMoleculeStamp);} |
| 79 |
|
(moleculestatement)* |
| 85 |
|
| bondblock |
| 86 |
|
| bendblock |
| 87 |
|
| torsionblock |
| 88 |
+ |
| inversionblock |
| 89 |
|
| rigidbodyblock |
| 90 |
|
| cutoffgroupblock |
| 91 |
|
| fragmentblock |
| 171 |
|
} |
| 172 |
|
: assignment |
| 173 |
|
| #(MEMBERS ivec=inttuple) {currTorsionStamp->setMembers(ivec);} |
| 174 |
+ |
; |
| 175 |
+ |
|
| 176 |
+ |
inversionblock : #(INVERSION {InversionStamp* currInversionStamp = new InversionStamp(); blockStack.push(currInversionStamp);} |
| 177 |
+ |
(inversionstatement)* |
| 178 |
+ |
ENDBLOCK ) { |
| 179 |
+ |
blockStack.top()->validate(); |
| 180 |
+ |
blockStack.pop(); |
| 181 |
+ |
MoleculeStamp* currMoleculeStamp = static_cast<MoleculeStamp*>(blockStack.top()); |
| 182 |
+ |
currMoleculeStamp->addInversionStamp(currInversionStamp); |
| 183 |
+ |
} |
| 184 |
+ |
; |
| 185 |
+ |
|
| 186 |
+ |
inversionstatement |
| 187 |
+ |
{ |
| 188 |
+ |
int icent; |
| 189 |
+ |
InversionStamp* currInversionStamp = static_cast<InversionStamp*>(blockStack.top()); |
| 190 |
+ |
} |
| 191 |
+ |
: assignment |
| 192 |
+ |
| #(CENTER icent=intConst) {currInversionStamp->setCenter(icent);} |
| 193 |
|
; |
| 194 |
|
|
| 195 |
|
rigidbodyblock |