ViewVC Help
View File | Revision Log | Show Annotations | View Changeset | Root Listing
root/OpenMD/trunk/src/openbabel/data.cpp
(Generate patch)

Comparing trunk/src/openbabel/data.cpp (file contents):
Revision 741 by tim, Wed Nov 16 19:42:11 2005 UTC vs.
Revision 819 by tim, Fri Dec 16 21:52:50 2005 UTC

# Line 21 | Line 21 | GNU General Public License for more details.
21   #pragma warning (disable : 4786)
22   #endif
23  
24 < #include "babelconfig.hpp"
24 > #include "config.h"
25   #include "data.hpp"
26   #include "mol.hpp"
27  
# Line 79 | Line 79 | OBElementTable::OBElementTable()
79   OBElementTable::OBElementTable()
80   {
81      _init = false;
82 <    _dir = BABEL_DATADIR;
83 <    _envvar = "BABEL_DATADIR";
82 >    STR_DEFINE(_dir, FRC_PATH);
83 >    _envvar = "FORCE_PARAM_PATH";
84      _filename = "element.txt";
85      _subdir = "data";
86      _dataptr = ElementData;
# Line 331 | Line 331 | OBIsotopeTable::OBIsotopeTable()
331   OBIsotopeTable::OBIsotopeTable()
332   {
333      _init = false;
334 <    _dir = BABEL_DATADIR;
335 <    _envvar = "BABEL_DATADIR";
334 >    STR_DEFINE(_dir, FRC_PATH);
335 >    _envvar = "FORCE_PARAM_PATH";
336      _filename = "isotope.txt";
337      _subdir = "data";
338      _dataptr = IsotopeData;
# Line 362 | Line 362 | void OBIsotopeTable::ParseLine(const char *buffer)
362              _isotopes.push_back(row);
363          }
364          else
365 <          obErrorLog.ThrowError(__FUNCTION__, " Could not parse line in isotope table isotope.txt", obInfo);
365 >          obErrorLog.ThrowError(__func__, " Could not parse line in isotope table isotope.txt", obInfo);
366      }
367   }
368  
# Line 435 | Line 435 | OBTypeTable::OBTypeTable()
435   OBTypeTable::OBTypeTable()
436   {
437      _init = false;
438 <    _dir = BABEL_DATADIR;
439 <    _envvar = "BABEL_DATADIR";
438 >    STR_DEFINE(_dir, FRC_PATH);
439 >    _envvar = "FORCE_PARAM_PATH";
440      _filename = "types.txt";
441      _subdir = "data";
442      _dataptr = TypesData;
# Line 464 | Line 464 | void OBTypeTable::ParseLine(const char *buffer)
464              stringstream errorMsg;
465              errorMsg << " Could not parse line in type translation table types.txt -- incorect number of columns";
466              errorMsg << " found " << vc.size() << " expected " << _ncols << ".";
467 <            obErrorLog.ThrowError(__FUNCTION__, errorMsg.str(), obInfo);
467 >            obErrorLog.ThrowError(__func__, errorMsg.str(), obInfo);
468            }
469      }
470      _linecount++;
# Line 485 | Line 485 | bool OBTypeTable::SetFromType(const char* from)
485              return(true);
486          }
487  
488 <    obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo);
488 >    obErrorLog.ThrowError(__func__, "Requested type column not found", obInfo);
489  
490      return(false);
491   }
# Line 505 | Line 505 | bool OBTypeTable::SetToType(const char* to)
505              return(true);
506          }
507  
508 <    obErrorLog.ThrowError(__FUNCTION__, "Requested type column not found", obInfo);
508 >    obErrorLog.ThrowError(__func__, "Requested type column not found", obInfo);
509  
510      return(false);
511   }
# Line 545 | Line 545 | bool OBTypeTable::Translate(string &to, const string &
545        }
546  
547      // Throw an error, copy the string and return false
548 <    obErrorLog.ThrowError(__FUNCTION__, "Cannot perform atom type translation: table cannot find requested types.", obWarning);
548 >    obErrorLog.ThrowError(__func__, "Cannot perform atom type translation: table cannot find requested types.", obWarning);
549      to = from;
550      return(false);
551   }
# Line 590 | Line 590 | OBResidueData::OBResidueData()
590   OBResidueData::OBResidueData()
591   {
592      _init = false;
593 <    _dir = BABEL_DATADIR;
594 <    _envvar = "BABEL_DATADIR";
593 >    STR_DEFINE(_dir, FRC_PATH);
594 >    _envvar = "FORCE_PARAM_PATH";
595      _filename = "resdata.txt";
596      _subdir = "data";
597      _dataptr = ResidueData;
# Line 878 | Line 878 | void OBGlobalDataBase::Init()
878              string s = "Unable to open data file '";
879              s += _filename;
880              s += "'";
881 <            obErrorLog.ThrowError(__FUNCTION__, s, obWarning);
881 >            obErrorLog.ThrowError(__func__, s, obWarning);
882          }
883  
884      if (ifs1)
# Line 895 | Line 895 | void OBGlobalDataBase::Init()
895              string s = "Cannot initialize database '";
896              s += _filename;
897              s += "' which may cause further errors.";
898 <      obErrorLog.ThrowError(__FUNCTION__, "Cannot initialize database", obWarning);
898 >      obErrorLog.ThrowError(__func__, "Cannot initialize database", obWarning);
899        }
900        
901   }

Diff Legend

– Removed lines
+ Added lines
< Changed lines
> Changed lines