Changeset 61e92a
- Timestamp:
- Jul 9, 2009, 10:31:05 AM (16 years ago)
- Children:
- 669a7e
- Parents:
- 12cf763
- Location:
- molecuilder/src
- Files:
-
- 3 edited
Legend:
- Unmodified
- Added
- Removed
-
molecuilder/src/analyzer.cpp
r12cf763 r61e92a 50 50 char *dir = NULL; 51 51 bool Hcorrected = true; 52 double norm;53 52 int counter; 54 53 -
molecuilder/src/builder.cpp
r12cf763 r61e92a 628 628 static void ManipulateAtoms(periodentafel *periode, MoleculeListClass *molecules, config *configuration) 629 629 { 630 atom *first, *second, *third, *fourth; 631 Vector **atoms; 630 atom *first, *second; 632 631 molecule *mol = NULL; 633 632 Vector x,y,z,n; // coordinates for absolute point in cell volume 634 633 double *factor; // unit factor if desired 635 double a,b,c;636 634 double bond, min_bond; 637 635 char choice; // menu choice char … … 743 741 static void ManipulateMolecules(periodentafel *periode, MoleculeListClass *molecules, config *configuration) 744 742 { 745 atom *first, *second, *third, *fourth; 746 Vector **atoms; 743 atom *first = NULL; 747 744 Vector x,y,z,n; // coordinates for absolute point in cell volume 748 double a,b,c;749 745 int j, axis, count, faktor; 750 746 char choice; // menu choice char 751 bool valid;752 747 molecule *mol = NULL; 753 748 element **Elements; … … 900 895 { 901 896 char choice; // menu choice char 902 bool valid;903 897 Vector Center; 904 898 int nr, count; 905 899 molecule *mol = NULL; 906 char *molname = NULL;907 int length;908 900 char filename[MAXSTRINGSIZE]; 909 901 … … 1008 1000 { 1009 1001 char choice; // menu choice char 1010 bool valid;1011 1002 1012 1003 cout << Verbose(0) << "===========MERGE MOLECULES=====================" << endl; … … 1485 1476 } else { 1486 1477 class Tesselation T; 1487 int N = 15;1488 int number = 100;1489 1478 string filename(argv[argptr+1]); 1490 1479 filename.append(".csv"); … … 1799 1788 molecule *mol = NULL; 1800 1789 config configuration; 1801 double tmp1;1802 atom *first, *second;1803 1790 char choice; // menu choice char 1804 1791 Vector x,y,z,n; // coordinates for absolute point in cell volume 1805 bool valid; // flag if input was valid or not1806 1792 ifstream test; 1807 1793 ofstream output; … … 1809 1795 char *ConfigFileName = NULL; 1810 1796 char *ElementsFileName = NULL; 1811 int Z; 1812 int j, axis, count, faktor; 1797 int j, count; 1813 1798 1814 1799 // =========================== PARSE COMMAND LINE OPTIONS ==================================== -
molecuilder/src/moleculelist.cpp
r12cf763 r61e92a 39 39 mol->IndexNr = MaxIndex++; 40 40 ListOfMolecules.push_back(mol); 41 return true; 41 42 }; 42 43 … … 124 125 void MoleculeListClass::Enumerate(ofstream *out) 125 126 { 126 int i=1;127 127 element* Elemental = NULL; 128 128 atom *Walker = NULL;
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