Changeset bb12e7 for molecuilder/src/builder.cpp
- Timestamp:
- Apr 10, 2009, 11:28:02 PM (16 years ago)
- Children:
- a41b50
- Parents:
- 37a050
- File:
-
- 1 edited
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- Unmodified
- Added
- Removed
-
molecuilder/src/builder.cpp
r37a050 rbb12e7 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 … … 749 747 static void ManipulateMolecules(periodentafel *periode, MoleculeListClass *molecules, config *configuration) 750 748 { 751 atom *first, *second, *third, *fourth; 752 Vector **atoms; 749 atom *first; 753 750 Vector x,y,z,n; // coordinates for absolute point in cell volume 754 double a,b,c;755 751 int j, axis, count, faktor; 756 752 char choice; // menu choice char 757 bool valid;758 753 molecule *mol = NULL; 759 754 element **Elements; … … 912 907 { 913 908 char choice; // menu choice char 914 bool valid;915 909 Vector center; 916 910 int nr, count; 917 911 molecule *mol = NULL; 918 char *molname = NULL;919 int length;920 912 921 913 cout << Verbose(0) << "==========EDIT MOLECULES=====================" << endl; … … 1030 1022 { 1031 1023 char choice; // menu choice char 1032 bool valid;1033 1024 1034 1025 cout << Verbose(0) << "===========MERGE MOLECULES=====================" << endl; … … 1891 1882 molecule *mol = NULL; 1892 1883 config configuration; 1893 double tmp1;1894 atom *first, *second;1895 1884 char choice; // menu choice char 1896 1885 Vector x,y,z,n; // coordinates for absolute point in cell volume 1897 bool valid; // flag if input was valid or not1898 1886 ifstream test; 1899 1887 ofstream output; … … 1901 1889 char ConfigFileName[MAXSTRINGSIZE]; 1902 1890 char *ElementsFileName = NULL; 1903 int Z; 1904 int j, axis, count, faktor; 1891 int j; 1905 1892 1906 1893 // =========================== PARSE COMMAND LINE OPTIONS ====================================
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