https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/Recent changes to Developers.Variables.initialenWed, 02 Oct 2013 13:54:12 -0000https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v23 +++ v24 @@ -41,7 +41,7 @@ [@ini.rutile](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/rutile.m) | rutile lattice ---|--- lattice | Lattice constants (vector of length n_dim) -n_cell | Size of cuboid (vector of length n_dim) +n_cell | Number of elementary cells (vector of length n_dim) [@ini.spheroid](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/spheroid.m) | random configuration on the surface of a sphere </pre> </div>Burkhard SchmidtWed, 02 Oct 2013 13:54:12 -0000https://sourceforge.net4f5ebfbd79dba42f0daef7e89e949190b28ac2c0https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v22 +++ v23 @@ -17,7 +17,7 @@ ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) n_cell | Number of elementary cells (vector of length n_dim) -substitution | substitute host particles with guest molecule +substitution | substitute this many host particles with guest molecule (integer) [@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster/crystal growth: read structure for n_mol-1 molecules and add one molecule randomly on surface of a sphere. ---|--- @@ -30,6 +30,8 @@ ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) n_cell | Number of elementary cells (vector of length n_dim) +substitution | substitute this many host particles with guest molecule (integer). Still to be checked!!! + [@ini.read](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/read.m) | read configuration from xyz data file ---|--- </pre> </div>Burkhard SchmidtWed, 02 Oct 2013 12:21:49 -0000https://sourceforge.netf8754be35bae85f6190fdc3001508ac7ef0e8ddahttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v21 +++ v22 @@ -16,7 +16,7 @@ [@ini.fcc](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/fcc.m) | face centered cubic lattice ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) -n_cell | Size of cuboid (vector of length n_dim) +n_cell | Number of elementary cells (vector of length n_dim) substitution | substitute host particles with guest molecule [@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster/crystal growth: read structure for n_mol-1 molecules and add one molecule randomly on surface of a sphere. @@ -29,7 +29,7 @@ [@ini.hcp](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/hcp.m) | hexagonal close packed lattice ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) -n_cell | Size of cuboid (vector of length n_dim) +n_cell | Number of elementary cells (vector of length n_dim) [@ini.read](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/read.m) | read configuration from xyz data file ---|--- </pre> </div>Burkhard SchmidtWed, 02 Oct 2013 09:06:56 -0000https://sourceforge.net08bee87f32a607f2968b52fd92136d4f50ce4a19https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v20 +++ v21 @@ -19,7 +19,7 @@ n_cell | Size of cuboid (vector of length n_dim) substitution | substitute host particles with guest molecule -[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster growth: read structure for n_mol-1 molecules and add one molecule randomly on surface of a sphere. +[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster/crystal growth: read structure for n_mol-1 molecules and add one molecule randomly on surface of a sphere. ---|--- radius | Radius of that sphere overlap | Reject geometry if any distance goes below that value </pre> </div>Burkhard SchmidtThu, 20 Jun 2013 13:09:57 -0000https://sourceforge.netb0e7bd975ff9f68476108a009b086c3d942b0e02https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v19 +++ v20 @@ -19,7 +19,7 @@ n_cell | Size of cuboid (vector of length n_dim) substitution | substitute host particles with guest molecule -[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster growth: read structure for n_mol-1 molecules and add one molecule. +[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster growth: read structure for n_mol-1 molecules and add one molecule randomly on surface of a sphere. ---|--- radius | Radius of that sphere overlap | Reject geometry if any distance goes below that value </pre> </div>Burkhard SchmidtSat, 08 Jun 2013 18:03:31 -0000https://sourceforge.net2599c8841e887c19590ded90f8af7dfff59a7a78https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v18 +++ v19 @@ -19,10 +19,12 @@ n_cell | Size of cuboid (vector of length n_dim) substitution | substitute host particles with guest molecule -[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | random configuration inside a cuboid +[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | Simulate cluster growth: read structure for n_mol-1 molecules and add one molecule. ---|--- radius | Radius of that sphere overlap | Reject geometry if any distance goes below that value +filename | filename (atom numbers appended automatically) +frame | index of frame (coming soon!) [@ini.hcp](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/hcp.m) | hexagonal close packed lattice ---|--- </pre> </div>Burkhard SchmidtSat, 08 Jun 2013 18:02:50 -0000https://sourceforge.net8c6eceba568b583a13a46e92576970a5808e242fhttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v17 +++ v18 @@ -19,6 +19,11 @@ n_cell | Size of cuboid (vector of length n_dim) substitution | substitute host particles with guest molecule +[@ini.growth](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/growth.m) | random configuration inside a cuboid +---|--- +radius | Radius of that sphere +overlap | Reject geometry if any distance goes below that value + [@ini.hcp](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/hcp.m) | hexagonal close packed lattice ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) </pre> </div>Burkhard SchmidtSat, 08 Jun 2013 18:00:21 -0000https://sourceforge.netc8fc43b743825c319cf30a479ce494483646fad4https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v16 +++ v17 @@ -23,7 +23,6 @@ ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) n_cell | Size of cuboid (vector of length n_dim) -substitution | substitute host particles with guest molecule [@ini.read](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/read.m) | read configuration from xyz data file ---|--- </pre> </div>Burkhard SchmidtFri, 31 May 2013 11:31:09 -0000https://sourceforge.net56d8e3c4d6f6b07c32c393b036036a5e32613190https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v15 +++ v16 @@ -19,6 +19,12 @@ n_cell | Size of cuboid (vector of length n_dim) substitution | substitute host particles with guest molecule +[@ini.hcp](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/hcp.m) | hexagonal close packed lattice +---|--- +lattice | Lattice constants (vector of length n_dim; identical entries) +n_cell | Size of cuboid (vector of length n_dim) +substitution | substitute host particles with guest molecule + [@ini.read](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/read.m) | read configuration from xyz data file ---|--- filename | filename (atom numbers appended automatically) </pre> </div>Burkhard SchmidtFri, 31 May 2013 11:29:45 -0000https://sourceforge.netc9c4ab0074cc83c5f3c1673b7588a92581c1815chttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.initial/<div class="markdown_content"><pre>--- v14 +++ v15 @@ -17,13 +17,19 @@ ---|--- lattice | Lattice constants (vector of length n_dim; identical entries) n_cell | Size of cuboid (vector of length n_dim) -substitution | subsitute host particles with guest molecule +substitution | substitute host particles with guest molecule [@ini.read](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/read.m) | read configuration from xyz data file ---|--- filename | filename (atom numbers appended automatically) frame | index of frame (coming soon!) +[@ini.rutile](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/rutile.m) | rutile lattice +---|--- +lattice | Lattice constants (vector of length n_dim) +n_cell | Size of cuboid (vector of length n_dim) + + [@ini.spheroid](https://sourceforge.net/p/trajlab/moldynsim/code/HEAD/tree/trunk/Sources/+ini/spheroid.m) | random configuration on the surface of a sphere ---|--- radius | Radius of that sphere </pre> </div>Burkhard SchmidtFri, 31 May 2013 11:21:19 -0000https://sourceforge.net44fc733526b67f1595bd1c584f3ad32d783c8dc9