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#include "types/AtomStamp.hpp" |
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AtomStamp::AtomStamp(){ |
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unhandled = NULL; |
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have_position = 0; |
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have_orientation = 0; |
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have_type = 0; |
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have_extras = 0; |
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namespace oopse { |
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AtomStamp::AtomStamp(int index) : havePos_(false), haveOrt_(false), index_(index) { |
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DefineParameter(Type, "type"); |
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} |
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AtomStamp::~AtomStamp(){ |
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if( unhandled != NULL ) delete unhandled; |
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bool AtomStamp::setPosition(const std::vector<double>& pos) { |
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bool ret = false; |
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if (pos.size() == 3) { |
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position_[0] = pos[0]; |
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position_[1] = pos[1]; |
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position_[2] = pos[2]; |
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havePos_ = true; |
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}else { |
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std::cout << "invalid position\n"; |
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} |
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return ret; |
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} |
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void AtomStamp::setPosition( double x, double y, double z ){ |
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pos[0] = x; |
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pos[1] = y; |
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pos[2] = z; |
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have_position = 1; |
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bool AtomStamp::setOrientation(const std::vector<double>& ort) { |
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bool ret = false; |
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if (ort.size() == 3) { |
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position_[0] = ort[0]; |
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position_[1] = ort[1]; |
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position_[2] = ort[2]; |
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haveOrt_ = true; |
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}else { |
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std::cout << "invalid orientation\n"; |
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} |
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return ret; |
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} |
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void AtomStamp::setOrientation( double phi, double theta, double psi ){ |
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AtomStamp* AtomStamp::getNextBondedAtom() { |
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ornt[0] = phi; |
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ornt[1] = theta; |
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ornt[2] = psi; |
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have_orientation = 1; |
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} |
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char* AtomStamp::assignString( char* lhs, char* rhs ){ |
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if( !strcmp( lhs, "type" ) ){ |
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strcpy( type, rhs ); |
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have_type = 1; |
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} |
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else{ |
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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} |
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return NULL; |
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void AtomStamp::validate() { |
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DataHolder::validate(); |
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CheckParameter(Type, isNotEmpty()); |
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} |
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char* AtomStamp::assignDouble( char* lhs, double rhs ){ |
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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return NULL; |
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} |
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char* AtomStamp::assignInt( char* lhs, int rhs ){ |
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if( unhandled == NULL ) unhandled = new LinkedAssign( lhs, rhs ); |
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else unhandled->add( lhs, rhs ); |
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have_extras = 1; |
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return NULL; |
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} |
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char* AtomStamp::checkMe( void ){ |
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if( !have_type ){ |
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return strdup( "AtomStamp error. Atom was untyped." ); |
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} |
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return NULL; |
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} |
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} |
