Changeset c830e8e for molecuilder/src/helpers.cpp

Timestamp:

Apr 2, 2009, 4:12:54 PM (17 years ago)

Author:

Frederik Heber <heber@…>

Children:

3021d93

Parents:

451d7a

Message:

Basic implementation of Multiple molecules.

builder.cpp:

• MoleculeListClass *molecules instead of molecule *mol
• in menu replaced list of elements and atoms by list of molecules
• new option: SetActiveMolecule
• new submenus/functions that all work on MoleculeListClass:
  • EditMolecule()
  • ManipulateMolecules() (global operations on all atoms in a molecule)
  • MergeMolecules()
  • ManipulateAtoms() (local operations on single atoms)
• SaveConfig(): SimpleMultiAdd() of all molecules into a single new one that is stored with the present configuration.

molecules.hpp:

• new STL list MoleculeList
• new variables in MoleculeListClass: list of molecules as STL list
• new variables in molecule: ActiveFlag, name of molecule, Center of molecule (used on merging)

moleculelist.cpp:

• replaced listofmolecules array by STL list everywhere (only smaller changes necessary)
• new merging function: SimpleMerge, SimpleAdd, SimpleMultiMerge, SimpleMultiAdd, (EmbedMerge, ScatterMerge ... both not finished). Add does not while merge does delete the src molecules.
• new function: Enumerate(). Output of all molecules with number of atoms and chemical formula
• new function: NumberOfActiveMolecules(). Counts the number of molecules in the list with ActiveFlag set.
• new function: insert(). Inserts a molecule into the list with a unique index

molecules.cpp:

• new function: SetNameFromFilename. Takes basename of a filename and sets name accordingly.
• new function: UnlinkAtom. Only removes atom from list, does not delete it from memory.

atom.cpp:

• Output() also accepts specific comment instead of "# molecule nr ..."

File:

• molecuilder/src/helpers.cpp (modified) (1 diff)

molecuilder/src/helpers.cpp

@@ -170 +170 @@
         }
         // allocate string
-        returnstring = (char *) Malloc(sizeof(char)*(order+2), "MoleculeListClass::CreateFragmentNumberForOutput: *returnstring");
+        returnstring = (char *) Malloc(sizeof(char)*(order+2), "FixedDigitNumber: *returnstring");
         // terminate    and fill string array from end backward
         returnstring[order] = '\0';