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#ifndef __MOLECULESTAMP_H__ |
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#define __MOLECULESTAMP_H__ |
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#include <vector> |
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#include <utility> |
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#include "AtomStamp.hpp" |
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#include "BondStamp.hpp" |
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#include "BendStamp.hpp" |
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#include "CutoffGroupStamp.hpp" |
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#include "LinkedAssign.hpp" |
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using namespace std; |
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class MoleculeStamp{ |
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public: |
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TorsionStamp* getTorsion( int index ) { return torsions[index]; } |
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RigidBodyStamp* getRigidBody( int index ) { return rigidBodies[index]; } |
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CutoffGroupStamp* getCutoffGroup( int index ) { return cutoffGroups[index]; } |
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bool isBondInSameRigidBody(BondStamp*bond); |
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bool isAtomInRigidBody(int atomIndex, int& whichRigidBody, int& consAtomIndex); |
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vector<pair<int, int> > getJointAtoms(int rb1, int rb2); |
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int haveExtras( void ) { return have_extras; } |
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LinkedAssign* getUnhandled( void ) { return unhandled; } |
