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* @file ElementsTable.cpp |
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* @author gezelter |
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* @date 12/21/2007 |
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– |
* @time 11:30am |
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* @version 1.0 |
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*/ |
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| 68 |
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ElementsTable::~ElementsTable() { |
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std::vector<Element*>::iterator i; |
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< |
for (i = elements_.begin(); i != elements_.end(); i++) |
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> |
for (i = elements_.begin(); i != elements_.end(); ++i) |
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delete *i; |
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} |
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void ElementsTable::ParseLine(const char *line) { |
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int num, maxbonds; |
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< |
char symbol[5]; |
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> |
char symbol[6]; |
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char name[256]; |
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RealType Rcov,Rvdw,mass, elNeg, ionize, elAffin; |
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RealType red, green, blue; |
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Init(); |
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std::vector<Element*>::iterator i; |
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< |
for (i = elements_.begin();i != elements_.end();i++) |
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> |
for (i = elements_.begin();i != elements_.end(); ++i) |
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if (!strncasecmp(sym,(*i)->GetSymbol(),2)) |
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return((*i)->GetAtomicNum()); |
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simError(); |
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} |
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< |
char charBuffer[BUFF_SIZE]; |
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> |
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if ((*ifsP)) { |
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+ |
char charBuffer[BUFF_SIZE]; |
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while(ifsP->getline(charBuffer,BUFF_SIZE)) |
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ParseLine(charBuffer); |
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< |
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> |
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if (ifs1) |
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ifs1.close(); |
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if (ifs2) |
