Action_Thermostats
        Add_AtomRandomPerturbation
        Add_RotateAroundBondAction
        Add_SelectAtomByNameAction
        Adding_Graph_to_ChangeBondActions
        Adding_MD_integration_tests
        Adding_StructOpt_integration_tests
        AutomationFragmentation_failures
        Candidate_v1.6.0
        Candidate_v1.6.1
        Candidate_v1.7.0
        ChangeBugEmailaddress
        ChangingTestPorts
        ChemicalSpaceEvaluator
        Combining_Subpackages
        Debian_Package_split
        Debian_package_split_molecuildergui_only
        Disabling_MemDebug
        Docu_Python_wait
        EmpiricalPotential_contain_HomologyGraph_documentation
        Enable_parallel_make_install
        Enhance_userguide
        Enhanced_StructuralOptimization
        Enhanced_StructuralOptimization_continued
        Example_ManyWaysToTranslateAtom
        Exclude_Hydrogens_annealWithBondGraph
        FitPartialCharges_GlobalError
        Fix_ChronosMutex
        Fix_StatusMsg
        Fix_StepWorldTime_single_argument
        Fix_Verbose_Codepatterns
        ForceAnnealing_goodresults
        ForceAnnealing_oldresults
        ForceAnnealing_tocheck
        ForceAnnealing_with_BondGraph
        ForceAnnealing_with_BondGraph_continued
        ForceAnnealing_with_BondGraph_continued_betteresults
        ForceAnnealing_with_BondGraph_contraction-expansion
        GeometryObjects
        Gui_displays_atomic_force_velocity
        IndependentFragmentGrids_IntegrationTest
        JobMarket_RobustOnKillsSegFaults
        JobMarket_StableWorkerPool
        JobMarket_unresolvable_hostname_fix
        ODR_violation_mpqc_open
        PartialCharges_OrthogonalSummation
        PythonUI_with_named_parameters
        QtGui_reactivate_TimeChanged_changes
        Recreated_GuiChecks
        RotateToPrincipalAxisSystem_UndoRedo
        StoppableMakroAction
        Subpackage_levmar
        Subpackage_vmg
        TremoloParser_IncreasedPrecision
        TremoloParser_MultipleTimesteps
        Ubuntu_1604_changes
        stable
      
      
      
| Line |  | 
|---|
| 1 | // | 
|---|
| 2 | // steep.h --- definition of steepest descent optimizer | 
|---|
| 3 | // | 
|---|
| 4 | // Copyright (C) 1997 Limit Point Systems, Inc. | 
|---|
| 5 | // | 
|---|
| 6 | // Author: Edward Seidl <seidl@janed.com> | 
|---|
| 7 | // Maintainer: LPS | 
|---|
| 8 | // | 
|---|
| 9 | // This file is part of the SC Toolkit. | 
|---|
| 10 | // | 
|---|
| 11 | // The SC Toolkit is free software; you can redistribute it and/or modify | 
|---|
| 12 | // it under the terms of the GNU Library General Public License as published by | 
|---|
| 13 | // the Free Software Foundation; either version 2, or (at your option) | 
|---|
| 14 | // any later version. | 
|---|
| 15 | // | 
|---|
| 16 | // The SC Toolkit is distributed in the hope that it will be useful, | 
|---|
| 17 | // but WITHOUT ANY WARRANTY; without even the implied warranty of | 
|---|
| 18 | // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the | 
|---|
| 19 | // GNU Library General Public License for more details. | 
|---|
| 20 | // | 
|---|
| 21 | // You should have received a copy of the GNU Library General Public License | 
|---|
| 22 | // along with the SC Toolkit; see the file COPYING.LIB.  If not, write to | 
|---|
| 23 | // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA. | 
|---|
| 24 | // | 
|---|
| 25 | // The U.S. Government is granted a limited license as per AL 91-7. | 
|---|
| 26 | // | 
|---|
| 27 |  | 
|---|
| 28 | #ifndef _math_optimize_steep_h | 
|---|
| 29 | #define _math_optimize_steep_h | 
|---|
| 30 |  | 
|---|
| 31 | #ifdef __GNUC__ | 
|---|
| 32 | #pragma interface | 
|---|
| 33 | #endif | 
|---|
| 34 |  | 
|---|
| 35 | #include <util/state/state.h> | 
|---|
| 36 | #include <util/class/class.h> | 
|---|
| 37 | #include <math/scmat/matrix.h> | 
|---|
| 38 | #include <math/optimize/function.h> | 
|---|
| 39 | #include <math/optimize/opt.h> | 
|---|
| 40 |  | 
|---|
| 41 | namespace sc { | 
|---|
| 42 |  | 
|---|
| 43 | class SteepestDescentOpt: public Optimize { | 
|---|
| 44 | protected: | 
|---|
| 45 | double maxabs_gradient; | 
|---|
| 46 | double accuracy_; | 
|---|
| 47 |  | 
|---|
| 48 | Ref<LineOpt> lineopt_; | 
|---|
| 49 |  | 
|---|
| 50 | int take_newton_step_; | 
|---|
| 51 |  | 
|---|
| 52 | int print_x_; | 
|---|
| 53 | int print_gradient_; | 
|---|
| 54 |  | 
|---|
| 55 | public: | 
|---|
| 56 | SteepestDescentOpt(const Ref<KeyVal>&); | 
|---|
| 57 | SteepestDescentOpt(StateIn&); | 
|---|
| 58 | ~SteepestDescentOpt(); | 
|---|
| 59 | void save_data_state(StateOut&); | 
|---|
| 60 |  | 
|---|
| 61 | void init(); | 
|---|
| 62 | int update(); | 
|---|
| 63 | }; | 
|---|
| 64 |  | 
|---|
| 65 | } | 
|---|
| 66 |  | 
|---|
| 67 | #endif | 
|---|
| 68 |  | 
|---|
| 69 | // Local Variables: | 
|---|
| 70 | // mode: c++ | 
|---|
| 71 | // c-file-style: "ETS" | 
|---|
| 72 | // End: | 
|---|
       
      
  Note:
 See   
TracBrowser
 for help on using the repository browser.