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root/OpenMD/trunk/src/utils/ElementsTable.cpp
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Comparing trunk/src/utils/ElementsTable.cpp (file contents):
Revision 1293 by chuckv, Sun Sep 14 01:32:26 2008 UTC vs.
Revision 1390 by gezelter, Wed Nov 25 20:02:06 2009 UTC

# Line 1 | Line 1 | This basic Periodic Table class was originally taken f
1   /**********************************************************************
2  
3   This basic Periodic Table class was originally taken from the data.cpp
4 < file in OpenBabel. The code has been modified to match the OOPSE coding style.
4 > file in OpenBabel. The code has been modified to match the OpenMD coding style.
5  
6   We have retained the OpenBabel copyright and GPL license on this class:  
7  
# Line 53 | Line 53 | extern "C" int strncasecmp(const char *s1, const char
53   #define BUFF_SIZE 32768
54   #endif
55  
56 < namespace oopse {
56 > namespace OpenMD {
57  
58    ElementsTable etab;
59  
# Line 78 | Line 78 | namespace oopse {
78      RealType red, green, blue;
79  
80      // skip comment line (at the top)
81 –    
81      if (line[0] != '#')  {
82        sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
83               &num,
# Line 110 | Line 109 | namespace oopse {
109      return elements_.size();
110    }
111  
112 <  char *ElementsTable::GetSymbol(int atomicnum) {
112 >  const char *ElementsTable::GetSymbol(int atomicnum) {
113      if (!init_)
114        Init();
115      
# Line 295 | Line 294 | namespace oopse {
294        buffer = getenv(envvar_.c_str());
295        buffer += FILE_SEP_CHAR;
296        
297 +
298 +
299 +
300        if (!subdir_.empty()) {
301          subbuffer = buffer;
302          subbuffer += subdir_;
303          subbuffer += FILE_SEP_CHAR;
304        }
305        
306 +
307 +      
308        buffer += filename_;
309        subbuffer += filename_;
310 +
311        
312        ifs1.open(subbuffer.c_str());
313        ifsP= &ifs1;
314 <      if (!(*ifsP)) {
314 >      if (!(ifsP->is_open())) {
315          ifs2.open(buffer.c_str());
316          ifsP = &ifs2;
317        }
318 +      
319      } else {
320        sprintf( painCave.errMsg,
321                 "ElementsTable error.\n"
# Line 322 | Line 328 | namespace oopse {
328      if ((*ifsP)) {
329        while(ifsP->getline(charBuffer,BUFF_SIZE))
330          ParseLine(charBuffer);
331 <      
331 >
332        if (ifs1)
333          ifs1.close();
334        if (ifs2)

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