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#include <cstdlib> |
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#include <cstdio> |
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#include <cstring> |
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#include <iostream> |
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|
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#include "MoleculeStamp.hpp" |
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|
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MoleculeStamp::MoleculeStamp(){ |
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|
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n_atoms = 0; |
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n_bonds = 0; |
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n_bends = 0; |
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n_torsions = 0; |
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|
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unhandled = NULL; |
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atoms = NULL; |
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bonds = NULL; |
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bends = NULL; |
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torsions = NULL; |
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|
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have_name = 0; |
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have_atoms = 0; |
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have_bonds = 0; |
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have_bends = 0; |
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have_torsions = 0; |
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|
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} |
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|
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MoleculeStamp::~MoleculeStamp(){ |
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int i; |
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|
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if( unhandled != NULL) delete unhandled; |
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|
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if( atoms != NULL ){ |
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for( i=0; i<n_atoms; i++ ) delete atoms[i]; |
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} |
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|
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if( bonds != NULL ){ |
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for( i=0; i<n_bonds; i++ ) delete bonds[i]; |
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} |
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|
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if( bends != NULL ){ |
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for( i=0; i<n_bends; i++ ) delete bends[i]; |
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} |
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|
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if( torsions != NULL ){ |
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for( i=0; i<n_torsions; i++ ) delete torsions[i]; |
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} |
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|
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} |
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|
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char* MoleculeStamp::assignString( char* lhs, char* rhs ){ |
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|
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if( !strcmp( lhs, "name" ) ){ |
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strcpy( name, rhs ); |
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have_name = 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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} |
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|
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char* MoleculeStamp::assignDouble( char* lhs, double rhs ){ |
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int i; |
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|
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if( !strcmp( lhs, "nAtoms" ) ){ |
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n_atoms = (int)rhs; |
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|
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if( have_atoms ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_atoms already declared" |
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"for molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_atoms = 1; |
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atoms = new AtomStamp*[n_atoms]; |
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for( i=0; i<n_atoms; i++ ) atoms[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nBonds" ) ){ |
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n_bonds = (int)rhs; |
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|
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if( have_bonds ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_bonds already declared for" |
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" molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_bonds = 1; |
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bonds = new BondStamp*[n_bonds]; |
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for( i=0; i<n_bonds; i++ ) bonds[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nBends" ) ){ |
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n_bends = (int)rhs; |
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|
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if( have_bends ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_bends already declared for" |
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" molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_bends = 1; |
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bends = new BendStamp*[n_bends]; |
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for( i=0; i<n_bends; i++ ) bends[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nTorsions" ) ){ |
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n_torsions = (int)rhs; |
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|
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if( have_torsions ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_torsions already declared for" |
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" molecule: %s\n", |
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name ); |
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return strdup( errMsg ); |
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} |
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have_torsions = 1; |
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torsions = new TorsionStamp*[n_torsions]; |
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for( i=0; i<n_torsions; i++ ) torsions[i] = NULL; |
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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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} |
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|
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char* MoleculeStamp::assignInt( char* lhs, int rhs ){ |
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int i; |
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|
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if( !strcmp( lhs, "nAtoms" ) ){ |
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n_atoms = rhs; |
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|
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if( have_atoms ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_atoms already declared for" |
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" molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_atoms = 1; |
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atoms = new AtomStamp*[n_atoms]; |
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for( i=0; i<n_atoms; i++ ) atoms[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nBonds" ) ){ |
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n_bonds = rhs; |
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|
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if( have_bonds ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_bonds already declared for" |
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" molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_bonds = 1; |
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bonds = new BondStamp*[n_bonds]; |
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for( i=0; i<n_bonds; i++ ) bonds[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nBends" ) ){ |
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n_bends = rhs; |
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|
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if( have_bends ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_bends already declared for" |
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" molecule: %s\n", |
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name ); |
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return strdup( errMsg ); |
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} |
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have_bends = 1; |
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bends = new BendStamp*[n_bends]; |
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for( i=0; i<n_bends; i++ ) bends[i] = NULL; |
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} |
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|
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else if( !strcmp( lhs, "nTorsions" ) ){ |
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n_torsions = rhs; |
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|
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if( have_torsions ){ |
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sprintf( errMsg, |
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"MoleculeStamp error, n_torsions already declared for" |
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" molecule: %s\n", |
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name); |
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return strdup( errMsg ); |
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} |
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have_torsions = 1; |
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torsions = new TorsionStamp*[n_torsions]; |
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for( i=0; i<n_torsions; i++ ) torsions[i] = NULL; |
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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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} |
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|
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char* MoleculeStamp::addAtom( AtomStamp* the_atom, int atomIndex ){ |
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|
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char err[200]; |
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|
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if( have_atoms && atomIndex < n_atoms ) atoms[atomIndex] = the_atom; |
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else{ |
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if( have_atoms ){ |
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sprintf( err, "MoleculeStamp error, %d out of nAtoms range", |
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atomIndex ); |
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return strdup( err ); |
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} |
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else return strdup("MoleculeStamp error, nAtoms not given before" |
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"first atom declaration." ); |
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} |
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|
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return NULL; |
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} |
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|
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char* MoleculeStamp::addBond( BondStamp* the_bond, int bondIndex ){ |
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|
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char err[200]; |
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|
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if( have_bonds && bondIndex < n_bonds ) bonds[bondIndex] = the_bond; |
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else{ |
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if( have_bonds ){ |
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sprintf( err, "MoleculeStamp error, %d out of nBonds range", |
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bondIndex ); |
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return strdup( err ); |
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} |
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else return strdup("MoleculeStamp error, nBonds not given before" |
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"first bond declaration." ); |
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} |
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|
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return NULL; |
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} |
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|
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char* MoleculeStamp::addBend( BendStamp* the_bend, int bendIndex ){ |
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|
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char err[200]; |
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|
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if( have_bends && bendIndex < n_bends ) bends[bendIndex] = the_bend; |
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else{ |
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if( have_bends ){ |
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sprintf( err, "MoleculeStamp error, %d out of nBends range", |
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bendIndex ); |
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return strdup( err ); |
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} |
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else return strdup("MoleculeStamp error, nBends not given before" |
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"first bend declaration." ); |
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} |
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|
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return NULL; |
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} |
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|
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char* MoleculeStamp::addTorsion( TorsionStamp* the_torsion, int torsionIndex ){ |
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|
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char err[200]; |
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|
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if( have_torsions && torsionIndex < n_torsions ) |
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torsions[torsionIndex] = the_torsion; |
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else{ |
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if( have_torsions ){ |
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sprintf( err, "MoleculeStamp error, %d out of nTorsions range", |
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torsionIndex ); |
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return strdup( err ); |
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} |
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else return strdup("MoleculeStamp error, nTorsions not given before" |
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"first torsion declaration." ); |
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} |
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|
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return NULL; |
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} |
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|
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char* MoleculeStamp::checkMe( void ){ |
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|
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int i; |
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short int no_atom; |
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char err[120]; |
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|
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if( !have_name || !have_atoms ){ |
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if( !have_name ) return strdup( "MoleculeStamp error. Molecule's name" |
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" was not given.\n" ); |
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else return strdup( "MoleculeStamp error. Molecule contains no atoms." ); |
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} |
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|
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no_atom = 0; |
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for( i=0; i<n_atoms; i++ ){ |
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if( atoms[i] == NULL ) no_atom = 1; |
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} |
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|
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if( no_atom ){ |
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sprintf( err, |
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"MoleculeStamp error. Not all of the atoms were" |
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" declared in molecule \"%s\".\n", name ); |
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return strdup( err ); |
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} |
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|
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return NULL; |
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} |
