https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/Recent changes to Developers.Variables.optimizeenFri, 31 May 2013 12:20:09 -0000https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<div class="markdown_content"><pre>--- v6 +++ v7 @@ -3,27 +3,10 @@ This variable specifies details of the geometry optimization in our [mol_Optimize.m](Users.Programs.mol_Optimize) MATLAB function. It is a structured variable that should initially contain the following fields: -Display -------- -* Level of display -* possible choices: 'off' | 'iter' | 'final' | 'notify' (character string) - -MaxFunEvals ------------ -* Maximum number of function evaluations allowed -* example: 1E6 - -MaxIter -------- -* Maximum number of iterations allowed -* example: 1E5 - -TolFun ------- -* Termination tolerance on the function value -* example: 1E-6 - -TolX ----- -* Termination tolerance on coordinates q; -* example: 1E-5 +field | description +---|--- +Display | Level of display, e. g., 'off', 'iter', 'final', 'notify' (character string) +MaxFunEvals | Maximum number of function evaluations allowed +MaxIter | Maximum number of iterations allowed +TolFun | Termination tolerance on the function value +TolX | Termination tolerance on coordinates q; </pre> </div>Burkhard SchmidtFri, 31 May 2013 12:20:09 -0000https://sourceforge.netea26c026c112ff4c9bb681a4319031efbffd60c5https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<pre>--- v5 +++ v6 @@ -3,8 +3,27 @@ This variable specifies details of the geometry optimization in our [mol_Optimize.m](Users.Programs.mol_Optimize) MATLAB function. It is a structured variable that should initially contain the following fields: -optimize.Display = 'final'; % Level of display: 'off' | 'iter' | 'final' | 'notify' -optimize.MaxFunEvals = 1E6; % Maximum number of function evaluations allowed -optimize.MaxIter = 1E5; % Maximum number of iterations allowed -optimize.TolFun = 1E-6; % Termination tolerance on the function value -optimize.TolX = 1E-5; % Termination tolerance on coordinates q; +Display +------- +* Level of display +* possible choices: 'off' | 'iter' | 'final' | 'notify' (character string) + +MaxFunEvals +----------- +* Maximum number of function evaluations allowed +* example: 1E6 + +MaxIter +------- +* Maximum number of iterations allowed +* example: 1E5 + +TolFun +------ +* Termination tolerance on the function value +* example: 1E-6 + +TolX +---- +* Termination tolerance on coordinates q; +* example: 1E-5 </pre>Burkhard SchmidtTue, 27 Nov 2012 19:18:52 -0000https://sourceforge.net06fc249175aba9d1f9ba75790c73a336b85528cbhttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<pre>--- v4 +++ v5 @@ -1,8 +1,10 @@ Variable "optimize" in MolDynSim ================================== -This variable specifies details of the geometry optimization in our [mol_Optimize.m](Users.Programs.mol_Optimize) MATLAB script. It is a structured variable containing the following fields : +This variable specifies details of the geometry optimization in our [mol_Optimize.m](Users.Programs.mol_Optimize) MATLAB function. It is a structured variable that should initially contain the following fields: -* to be written -* to be written -* .... +optimize.Display = 'final'; % Level of display: 'off' | 'iter' | 'final' | 'notify' +optimize.MaxFunEvals = 1E6; % Maximum number of function evaluations allowed +optimize.MaxIter = 1E5; % Maximum number of iterations allowed +optimize.TolFun = 1E-6; % Termination tolerance on the function value +optimize.TolX = 1E-5; % Termination tolerance on coordinates q; </pre>Burkhard SchmidtTue, 27 Nov 2012 19:10:25 -0000https://sourceforge.net28748051e492cfb46b81de488308f834209fbafehttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<pre>--- v3 +++ v4 @@ -1,7 +1,7 @@ Variable "optimize" in MolDynSim ================================== -This variable specifies details of the geometry optimization in our [mol_opt.m](Users.Programs.mol_opt) MATLAB script. It is a structured variable containing the following fields : +This variable specifies details of the geometry optimization in our [mol_Optimize.m](Users.Programs.mol_Optimize) MATLAB script. It is a structured variable containing the following fields : * to be written * to be written </pre>Burkhard SchmidtTue, 27 Nov 2012 14:41:52 -0000https://sourceforge.net17a4e7a2ef8acb8df76743b8d0d92b3b4f689c4chttps://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<pre>--- v2 +++ v3 @@ -1,7 +1,7 @@ Variable "optimize" in MolDynSim ================================== -A structured variable containing the following fields : +This variable specifies details of the geometry optimization in our [mol_opt.m](Users.Programs.mol_opt) MATLAB script. It is a structured variable containing the following fields : * to be written * to be written </pre>Burkhard SchmidtTue, 13 Nov 2012 10:20:33 -0000https://sourceforge.net6764504cd3afecb6f4f9f200e21b7ab6f6fcd719https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/<pre></pre>Burkhard SchmidtTue, 13 Nov 2012 10:05:36 -0000https://sourceforge.netc86739340b13a7a6f0d84deae93dce7e725abe03https://sourceforge.net/p/trajlab/moldynsim/wiki/Developers.Variables.optimize/Variable "optimize" in MolDynSim ================================== A structured variable containing the following fields : * to be written * to be written * ....Burkhard SchmidtTue, 13 Nov 2012 10:05:21 -0000https://sourceforge.netae534577ff72fbb5e540340b6a982e63a96cff1c