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root/OpenMD/trunk/src/utils/ElementsTable.cpp
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Comparing trunk/src/utils/ElementsTable.cpp (file contents):
Revision 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 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 30 | Line 30 | GNU General Public License for more details.
30   */
31  
32   #include "config.h"
33 +
34 + #include <iostream>
35   #include <cstdlib>
36   #include <string>
37   #include <fstream>
38   #include <cstdlib>
39   #include "utils/ElementsTable.hpp"
40   #include "utils/simError.h"
41 < #include "io/basic_ifstrstream.hpp"
41 > #include "io/ifstrstream.hpp"
42  
43 < #if !HAVE_STRNCASECMP
44 < extern "C" int strncasecmp(const char *s1, const char *s2, size_t n);
43 > #ifdef _MSC_VER
44 > #define strncasecmp _strnicmp
45 > #define strcasecmp _stricmp
46   #endif
47  
48 +
49   #ifdef WIN32
50   #define FILE_SEP_CHAR "\\"
51   #else
# Line 52 | Line 56 | extern "C" int strncasecmp(const char *s1, const char
56   #define BUFF_SIZE 32768
57   #endif
58  
59 < namespace oopse {
59 > namespace OpenMD {
60  
61    ElementsTable etab;
62  
63    ElementsTable::ElementsTable() {
64      init_ = false;
65 <    STR_DEFINE(dir_, FRC_PATH );
65 >    dir_ = std::string("TO_STRING(FRC_PATH)");
66      envvar_ = "FORCE_PARAM_PATH";
67      filename_ = "element.txt";
68    }
# Line 77 | Line 81 | namespace oopse {
81      RealType red, green, blue;
82  
83      // skip comment line (at the top)
80 –    
84      if (line[0] != '#')  {
85        sscanf(line,"%d %5s %lf %*f %lf %d %lf %lf %lf %lf %lf %lf %lf %255s",
86               &num,
# Line 98 | Line 101 | namespace oopse {
101                                   elNeg, ionize, elAffin, red, green, blue,
102                                   name);
103        elements_.push_back(ele);
104 +
105      }
106    }
107  
# Line 108 | Line 112 | namespace oopse {
112      return elements_.size();
113    }
114  
115 <  char *ElementsTable::GetSymbol(int atomicnum) {
115 >  const char *ElementsTable::GetSymbol(int atomicnum) {
116      if (!init_)
117        Init();
118      
# Line 293 | Line 297 | namespace oopse {
297        buffer = getenv(envvar_.c_str());
298        buffer += FILE_SEP_CHAR;
299        
300 +
301 +
302 +
303        if (!subdir_.empty()) {
304          subbuffer = buffer;
305          subbuffer += subdir_;
306          subbuffer += FILE_SEP_CHAR;
307        }
308        
309 +
310 +      
311        buffer += filename_;
312        subbuffer += filename_;
313 +
314        
315        ifs1.open(subbuffer.c_str());
316        ifsP= &ifs1;
317 <      if (!(*ifsP)) {
317 >      if (!(ifsP->is_open())) {
318          ifs2.open(buffer.c_str());
319          ifsP = &ifs2;
320        }
321 +      
322      } else {
323        sprintf( painCave.errMsg,
324                 "ElementsTable error.\n"
# Line 320 | Line 331 | namespace oopse {
331      if ((*ifsP)) {
332        while(ifsP->getline(charBuffer,BUFF_SIZE))
333          ParseLine(charBuffer);
334 <          
335 <    if (ifs1)
336 <      ifs1.close();
337 <    if (ifs2)
338 <      ifs2.close();
339 <    if (ifs3)
340 <      ifs3.close();
341 <    if (ifs4)
342 <      ifs4.close();
334 >
335 >      if (ifs1)
336 >        ifs1.close();
337 >      if (ifs2)
338 >        ifs2.close();
339 >      if (ifs3)
340 >        ifs3.close();
341 >      if (ifs4)
342 >        ifs4.close();
343 >      
344 >      if (GetSize() == 0) {
345 >        sprintf( painCave.errMsg,
346 >                 "ElementsTable error.\n"
347 >                 "\tCannot initialize database %s \n", filename_.c_str());
348 >        painCave.isFatal = 0;
349 >        simError();
350 >      }
351      
333 –    if (GetSize() == 0) {
334 –      sprintf( painCave.errMsg,
335 –               "ElementsTable error.\n"
336 –               "\tCannot initialize database %s \n", filename_.c_str());
337 –      painCave.isFatal = 0;
338 –      simError();
352      }
340 –    
341 –    }
353    
354    }
355   }

Comparing trunk/src/utils/ElementsTable.cpp (property svn:keywords):
Revision 1291 by gezelter, Thu Sep 11 19:40:59 2008 UTC vs.
Revision 1782 by gezelter, Wed Aug 22 02:28:28 2012 UTC

# Line 0 | Line 1
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