Recent changes to Users.Programs.mol_SortMinima

WikiPage Users.Programs.mol_SortMinima modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 30 Nov 2012 12:43:06 -0000

--- v8
+++ v9
@@ -6,7 +6,7 @@
 Source code
 -----------
 
-The MATLAB function mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_SortMinima.m)
+The MATLAB function mol_SortMinima.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_SortMinima.m)
 
 File I/O
 --------

WikiPage Users.Programs.mol_SortMinima modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 23 Nov 2012 14:00:24 -0000

--- v7
+++ v8
@@ -6,7 +6,7 @@
 Source code
 -----------
 
-The MATLAB function mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_sort.m)
+The MATLAB function mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_SortMinima.m)
 
 File I/O
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WikiPage Users.Programs.mol_SortMinima modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 23 Nov 2012 13:48:11 -0000

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 23 Nov 2012 13:47:37 -0000

--- v5
+++ v6
@@ -1,7 +1,7 @@
-mol_sort.m: Sort minimum energy conformations
-=============================================
+mol_SortMinima: Sort minimum energy conformations
+=================================================
 
-After having run function [mol_opt.m](Users.Programs.mol_opt) one or more times, the MATLAB function mol_sort.m can be used to sort the generated minima. The lowest energy conformations go first, so that there is some chance to find the global minimum in the head of the file.
+After having run function [mol_Optimize.m](Users.Programs.mol_Optimize) one or more times, the MATLAB function mol_SortMinima can be used to sort the generated minima. The lowest energy conformations go first, so that there is some chance to find the global minimum in the head of the file.
 
 Source code
 -----------
@@ -16,7 +16,7 @@
 Variables
 ---------
 
-Note that function  [mol_init.m](Users.Programs.mol_init) has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
+Note that function  [mol_Initialize](Users.Programs.mol_Initialize) has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
 
 * [molecule](Developers.Variables.molecule)
 * [simulation](Developers.Variables.simulation)

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Fri, 16 Nov 2012 13:38:45 -0000

--- v4
+++ v5
@@ -1,22 +1,22 @@
 mol_sort.m: Sort minimum energy conformations
 =============================================
 
-After having run [mol_opt.m](Users.Programs.mol_opt) one or more times, the MATLAB script mol_sort.m can be used to sort the generated minima. The lowest energy conformations go first, so that there is some chance to find the global minimum in the head of the file.
+After having run function [mol_opt.m](Users.Programs.mol_opt) one or more times, the MATLAB function mol_sort.m can be used to sort the generated minima. The lowest energy conformations go first, so that there is some chance to find the global minimum in the head of the file.
 
 Source code
 -----------
 
-The MATLAB script mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_sort.m)
+The MATLAB function mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_sort.m)
 
 File I/O
 --------
 
-The unsorted minimum energy geometries are read from an [xyz-file](Developers.Files.xyz) named minima...xyz. The sorted output is written to a data file named sorted...xyz. This can be visualized (e.g. using VMD software) and/or the geometries can be sorted according to energy by our MATLAB script [mol_sort.m](Users.Programs.mol_sort)
+The unsorted minimum energy geometries are read from an [xyz-file](Developers.Files.xyz) named minima...xyz. The sorted output is written to a data file named sorted...xyz. This can be visualized (e.g. using JMOL or VMD software).
 
 Variables
 ---------
 
-Note that [mol_init.m](Users.Programs.mol_init) has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
+Note that function  [mol_init.m](Users.Programs.mol_init) has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
 
 * [molecule](Developers.Variables.molecule)
 * [simulation](Developers.Variables.simulation)

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Wed, 14 Nov 2012 12:58:29 -0000

--- v3
+++ v4
@@ -11,7 +11,7 @@
 File I/O
 --------
 
-The unsorted minimum energy geometries are read from an [xyz-file](Developers.Files.xyz) named minima...xyz. The sorted output can be found in file named sorted...xyz. This can be visualized (e.g. using VMD software) and/or the geometries can be sorted according to energy by our MATLAB script [mol_sort.m](Users.Programs.mol_sort)
+The unsorted minimum energy geometries are read from an [xyz-file](Developers.Files.xyz) named minima...xyz. The sorted output is written to a data file named sorted...xyz. This can be visualized (e.g. using VMD software) and/or the geometries can be sorted according to energy by our MATLAB script [mol_sort.m](Users.Programs.mol_sort)
 
 Variables
 ---------

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 17:21:10 -0000

--- v2
+++ v3
@@ -1,2 +1,24 @@
 mol_sort.m: Sort minimum energy conformations
-==================================
+=============================================
+
+After having run [mol_opt.m](Users.Programs.mol_opt) one or more times, the MATLAB script mol_sort.m can be used to sort the generated minima. The lowest energy conformations go first, so that there is some chance to find the global minimum in the head of the file.
+
+Source code
+-----------
+
+The MATLAB script mol_sort.m can be found [here](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/mol_sort.m)
+
+File I/O
+--------
+
+The unsorted minimum energy geometries are read from an [xyz-file](Developers.Files.xyz) named minima...xyz. The sorted output can be found in file named sorted...xyz. This can be visualized (e.g. using VMD software) and/or the geometries can be sorted according to energy by our MATLAB script [mol_sort.m](Users.Programs.mol_sort)
+
+Variables
+---------
+
+Note that [mol_init.m](Users.Programs.mol_init) has to be run previously in order to initialize all variables in use. Of particular interest are the following structures:
+
+* [molecule](Developers.Variables.molecule)
+* [simulation](Developers.Variables.simulation)
+* [intra](Developers.Variables.intra)
+* [inter](Developers.Variables.inter)

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 13:06:37 -0000

WikiPage Users.Programs.mol_sort modified by Burkhard Schmidt

Burkhard Schmidt — Tue, 13 Nov 2012 10:29:35 -0000

mol_sort.m: Sort minimum energy conformations ==================================