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/********************************************************************** |
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This basic Periodic Table class was originally taken from the data.cpp |
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file in OpenBabel. The code has been modified to match the OOPSE coding style. |
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file in OpenBabel. The code has been modified to match the OpenMD coding style. |
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We have retained the OpenBabel copyright and GPL license on this class: |
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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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#include <iostream> |
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#include "config.h" |
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#include <iostream> |
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#include <cstdlib> |
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#include <string> |
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#include <fstream> |
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#include <cstdlib> |
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#include "utils/ElementsTable.hpp" |
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#include "utils/simError.h" |
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#include "io/basic_ifstrstream.hpp" |
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#include "io/ifstrstream.hpp" |
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#if !HAVE_STRNCASECMP |
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extern "C" int strncasecmp(const char *s1, const char *s2, size_t n); |
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#endif |
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#ifdef WIN32 |
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#define FILE_SEP_CHAR "\\" |
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#else |
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#define BUFF_SIZE 32768 |
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#endif |
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namespace oopse { |
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namespace OpenMD { |
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ElementsTable etab; |
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ElementsTable::ElementsTable() { |
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init_ = false; |
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STR_DEFINE(dir_, FRC_PATH ); |
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dir_ = std::string("TO_STRING(FRC_PATH)"); |
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envvar_ = "FORCE_PARAM_PATH"; |
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filename_ = "element.txt"; |
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} |
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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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return elements_.size(); |
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} |
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char *ElementsTable::GetSymbol(int atomicnum) { |
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const char *ElementsTable::GetSymbol(int atomicnum) { |
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if (!init_) |
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Init(); |
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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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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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if (ifs1) |
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ifs1.close(); |
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if (ifs2) |
