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Comparing trunk/src/utils/ElementsTable.cpp (file contents):
Revision 1210 by gezelter, Wed Jan 23 03:45:33 2008 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 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 29 | Line 29 | GNU General Public License for more details.
29   * @version 1.0
30   */
31  
32 + #include <iostream>
33   #include "config.h"
34 + #include <cstdlib>
35   #include <string>
36   #include <fstream>
37 + #include <cstdlib>
38   #include "utils/ElementsTable.hpp"
39   #include "utils/simError.h"
40 + #include "io/basic_ifstrstream.hpp"
41  
42   #if !HAVE_STRNCASECMP
43   extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
# Line 49 | 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  
60    ElementsTable::ElementsTable() {
61      init_ = false;
62 <    STR_DEFINE(dir_, FRC_PATH );
62 >    dir_ = std::string("TO_STRING(FRC_PATH)");
63      envvar_ = "FORCE_PARAM_PATH";
64      filename_ = "element.txt";
65    }
# Line 74 | Line 78 | namespace oopse {
78      RealType red, green, blue;
79  
80      // skip comment line (at the top)
77 –    
81      if (line[0] != '#')  {
82        sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
83               &num,
# Line 95 | Line 98 | namespace oopse {
98                                   elNeg, ionize, elAffin, red, green, blue,
99                                   name);
100        elements_.push_back(ele);
101 +
102      }
103    }
104  
# Line 105 | 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 284 | Line 288 | namespace oopse {
288      init_ = true;
289      
290      std::string buffer, subbuffer;
291 <    std::ifstream ifs1, ifs2, ifs3, ifs4, *ifsP;
291 >    ifstrstream ifs1, ifs2, ifs3, ifs4, *ifsP;
292      // First, look for an environment variable
293      if (getenv(envvar_.c_str()) != NULL) {
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 317 | Line 328 | namespace oopse {
328      if ((*ifsP)) {
329        while(ifsP->getline(charBuffer,BUFF_SIZE))
330          ParseLine(charBuffer);
331 <          
332 <    if (ifs1)
333 <      ifs1.close();
334 <    if (ifs2)
335 <      ifs2.close();
336 <    if (ifs3)
337 <      ifs3.close();
338 <    if (ifs4)
339 <      ifs4.close();
331 >
332 >      if (ifs1)
333 >        ifs1.close();
334 >      if (ifs2)
335 >        ifs2.close();
336 >      if (ifs3)
337 >        ifs3.close();
338 >      if (ifs4)
339 >        ifs4.close();
340 >      
341 >      if (GetSize() == 0) {
342 >        sprintf( painCave.errMsg,
343 >                 "ElementsTable error.\n"
344 >                 "\tCannot initialize database %s \n", filename_.c_str());
345 >        painCave.isFatal = 0;
346 >        simError();
347 >      }
348      
330 –    if (GetSize() == 0) {
331 –      sprintf( painCave.errMsg,
332 –               "ElementsTable error.\n"
333 –               "\tCannot initialize database %s \n", filename_.c_str());
334 –      painCave.isFatal = 0;
335 –      simError();
349      }
337 –    
338 –    }
350    
351    }
352   }

Comparing trunk/src/utils/ElementsTable.cpp (property svn:keywords):
Revision 1210 by gezelter, Wed Jan 23 03:45:33 2008 UTC vs.
Revision 1442 by gezelter, Mon May 10 17:28:26 2010 UTC

# Line 0 | Line 1
1 + Author Id Revision Date

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