Recent changes to Developers.Structures.Main

Developers.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Mon, 20 Jan 2014 08:20:40 -0000

Developers.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 15 Nov 2013 07:27:45 -0000

--- v4
+++ v5
@@ -4,9 +4,11 @@
 The most important variables are the coordinates of the atoms. (Velocities, forces, etc, are treated similarly). They are stored in two different schemes with conversions where appropriate

 * matrix structure to hold atomic coordinates, *without* explicit reference to molecules or species 
+    
     q(dim,atom)

 * cell vector to hold coordinates, *with* explicit reference to molecules and species
+    
     q{species}(dim,atom,mol)

 Conversion function

WikiPage Developers.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 27 Nov 2012 11:23:33 -0000

--- v3
+++ v4
@@ -1,12 +1,12 @@
 Data structures used in MolDynSim
 =================================
 
-The most important variables are the coordinates of the atoms. They are stored in a twofold manner with conversions where appropriate
+The most important variables are the coordinates of the atoms. (Velocities, forces, etc, are treated similarly). They are stored in two different schemes with conversions where appropriate
 
-* matrix structure to hold coordinates etc
+* matrix structure to hold atomic coordinates, *without* explicit reference to molecules or species 
     q(dim,atom)
 
-* cell vector to hold coordinates etc.
+* cell vector to hold coordinates, *with* explicit reference to molecules and species
     q{species}(dim,atom,mol)
 
 Conversion function

WikiPage Developers.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Mon, 26 Nov 2012 16:30:07 -0000

--- v2
+++ v3
@@ -1,6 +1,16 @@
 Data structures used in MolDynSim
 =================================
 
-* matrix
+The most important variables are the coordinates of the atoms. They are stored in a twofold manner with conversions where appropriate
 
-* cell
+* matrix structure to hold coordinates etc
+    q(dim,atom)
+
+* cell vector to hold coordinates etc.
+    q{species}(dim,atom,mol)
+
+Conversion function
+
+* [from cell to matrix](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/sim_cell2mat.m)
+
+* [from matrix to cell](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/sim_mat2cell.m)

WikiPage Developers.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 21 Nov 2012 14:19:32 -0000

WikiPage Data.Structures.Main modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 08:34:50 -0000

Data structures used in MolDynSim ================================= * matrix * cell