Feat/add better initial guess for mass change deformation

docs/sphinx/changelog.rst

@@ -17,6 +17,8 @@ New Features
 - Added a mass-change deformation gradient evolution model (:pull:`104`). By `Nathan Miller`_.
 - Added the calculation of the total derivative of the unknown vector w.r.t. the additional degrees of freedom (:pull:`104`). By `Nathan Miller`_.
 - Added storage for the derivative of the residual w.r.t. the additional dof (:pull:`104`). By `Nathan Miller`_.
+- Added the ability to initialize the unknown vector (:pull:`109`). By `Nathan Miller`_.
+- Added function that returns the size of the unknown vector (:pull:`109`). By `Nathan Miller`_.
 
 Breaking Changes
 ================
@@ -44,11 +46,14 @@ Internal Changes
 - Improved performance of the linear elasticity subroutine (:pull:`99`). By `Nathan Miller`_.
 - Using new error_tools check for error function (:pull:`100`). By `Nathan Miller`_.
 - Changed Jacobian, dRdF, and dRdD to row-major vectors (:pull:`101`). By `Nathan Miller`_.
+- Replaced queries to getUnknownVector purely to get the size of the vector (:pull:`109`). By `Nathan Miller`_.
+- Added a better guess for the mass-change residual to improve convergence (:pull:`110`). By `Nathan Miller`_.
 
 Bug Fixes
 =========
 - Corrected bug where the plastic state variable integration parameter was one minus the expected value (:pull:`71`). By `Nathan Miller`_.
 - Corrected issue where libxsmm is not being used but was still required to be installed (:pull:`93`). By `Nathan Miller`_.
+- Residuals setting initial guesses now force a reset of the current configurations (:pull:`110`). By `Nathan Miller`_.
 
 ******************
 0.4.1 (01-24-2024)

src/cpp/tardigrade_hydra.cpp

@@ -992,7 +992,7 @@ namespace tardigradeHydra{
          * Form a left preconditioner comprised of the inverse of the maximum value of each row
          */
 
-        const unsigned int problem_size = getUnknownVector( )->size( );
+        const unsigned int problem_size = getNumUnknowns( );
 
         _preconditioner.second = floatVector( problem_size, 0 );
 
@@ -1246,7 +1246,40 @@ namespace tardigradeHydra{
 
         Xmat[ Xmat.size( ) - 1 ] = *nonLinearSolveStateVariables;
 
-        setX( tardigradeVectorTools::appendVectors( Xmat ) );
+        floatVector X = tardigradeVectorTools::appendVectors( Xmat );
+
+        bool resetRequired = false;
+
+        for ( auto residual_ptr = getResidualClasses( )->begin( ); residual_ptr != getResidualClasses( )->end( ); residual_ptr++ ){
+
+            std::vector< unsigned int > indices;
+
+            std::vector< floatType > values;
+
+            ( *residual_ptr )->suggestInitialIterateValues( indices, values );
+
+            if ( indices.size( ) > 0 ){
+                resetRequired = true;
+            }
+
+            for ( auto i = indices.begin( ); i != indices.end( ); i++ ){
+
+                X[ *i ] = values[ ( unsigned int )( i - indices.begin( ) ) ];
+
+            }
+
+        }
+
+        if ( resetRequired ){
+
+            updateUnknownVector( X );
+
+        }
+        else{
+
+            setX( X );
+
+        }
 
     }
 
@@ -1397,7 +1430,7 @@ namespace tardigradeHydra{
 
         unsigned int rank;
 
-        floatVector deltaX( getUnknownVector( )->size( ), 0 );
+        floatVector deltaX( getNumUnknowns( ), 0 );
 
         Eigen::Map< Eigen::Vector< floatType, -1 > > dx_map( deltaX.data( ), getUnknownVector( )->size( ) );
 
@@ -1517,14 +1550,14 @@ namespace tardigradeHydra{
         // Form the maps for dXdF
         Eigen::Map< const Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dRdFmat( getFlatdRdF( )->data( ), getResidual( )->size( ), *getConfigurationUnknownCount( ) );
 
-        _flatdXdF.second = floatVector( getUnknownVector( )->size( ) * ( *getConfigurationUnknownCount( ) ) );
-        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdFmat( _flatdXdF.second.data( ), getUnknownVector( )->size( ), ( *getConfigurationUnknownCount( ) ) );
+        _flatdXdF.second = floatVector( getNumUnknowns( ) * ( *getConfigurationUnknownCount( ) ) );
+        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdFmat( _flatdXdF.second.data( ), getNumUnknowns( ), ( *getConfigurationUnknownCount( ) ) );
 
         // Form the maps for dXdT
         Eigen::Map< const Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dRdTmat( getdRdT( )->data( ), getResidual( )->size( ), 1 );
 
-        _flatdXdT.second = floatVector( getUnknownVector( )->size( ) );
-        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdTmat( _flatdXdT.second.data( ), getUnknownVector( )->size( ), 1 );
+        _flatdXdT.second = floatVector( getNumUnknowns( ) );
+        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdTmat( _flatdXdT.second.data( ), getNumUnknowns( ), 1 );
 
         // Solve
         tardigradeVectorTools::solverType< floatType > solver;
@@ -1594,8 +1627,8 @@ namespace tardigradeHydra{
         Eigen::Map< const Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dRdAdditionalDOF( getFlatdRdAdditionalDOF( )->data( ), getResidual( )->size( ), getAdditionalDOF( )->size( ) );
 
         // Form the map for dXdF
-        _flatdXdAdditionalDOF.second = floatVector( getUnknownVector( )->size( ) * getAdditionalDOF( )->size( ), 0 );
-        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdAdditionalDOF( _flatdXdAdditionalDOF.second.data( ), getUnknownVector( )->size( ), getAdditionalDOF( )->size( ) );
+        _flatdXdAdditionalDOF.second = floatVector( getNumUnknowns( ) * getAdditionalDOF( )->size( ), 0 );
+        Eigen::Map< Eigen::Matrix< floatType, -1, -1, Eigen::RowMajor > > dXdAdditionalDOF( _flatdXdAdditionalDOF.second.data( ), getNumUnknowns( ), getAdditionalDOF( )->size( ) );
 
         // Solve
         tardigradeVectorTools::solverType< floatType > solver;

src/cpp/tardigrade_hydra.h

@@ -455,6 +455,26 @@ namespace tardigradeHydra{
 
             }
 
+            virtual void suggestInitialIterateValues( std::vector< unsigned int >   &indices,
+                                                      std::vector< floatType > &values ){
+
+                /*!
+                 * Function which is called which allows the residual to suggest initial values for given
+                 * configurations. This is called when the unknown vector is being initialized. If more than
+                 * one residual attempts to set the initial vector the last residual will override all of the others.
+                 *
+                 * After the initial iterate has been suggested, the iteration data is cleared so that the residual
+                 * starts the iteration in a clean state.
+                 * 
+                 * \param &indices: The indices of the unknown vector to set
+                 * \param &values:  The values to be set in the unknown vector
+                 */
+
+                indices.clear( );
+                values.clear( );
+
+            }
+
             // Getter functions
 
             //! Get the number of equations the residual defined
@@ -617,6 +637,9 @@ namespace tardigradeHydra{
             //! Get a reference to the number of state variables involved in the non-linear solve
             const unsigned int* getNumNonLinearSolveStateVariables( ){ return &_numNonLinearSolveStateVariables; }
 
+            //! Get a reference to the number of terms in the unknown vector
+            virtual const unsigned int getNumUnknowns( ){ return ( *getNumConfigurations( ) ) * ( *getConfigurationUnknownCount( ) ) + *getNumNonLinearSolveStateVariables( ); }
+
             //! Get a reference to the dimension
             constexpr unsigned int getDimension( ){ return _dimension; }
 

src/cpp/tardigrade_hydraLinearElasticity.cpp

@@ -595,7 +595,7 @@ namespace tardigradeHydra{
 
             const unsigned int num_unknown_config_vars = ( num_configs - 1 ) * sot_dim;
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             // Form the Jacobian
             floatVector jacobian = floatVector( sot_dim * num_unknowns, 0 );

src/cpp/tardigrade_hydraMassChange.cpp

@@ -1403,7 +1403,7 @@ namespace tardigradeHydra{
 
             const unsigned int sot_dim = hydra->getSOTDimension( );
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             const unsigned int num_equations = *getNumEquations( );
 
@@ -1503,6 +1503,28 @@ namespace tardigradeHydra{
 
         }
 
+        void residual::suggestInitialIterateValues( std::vector< unsigned int >   &indices,
+                                                    std::vector< floatType > &values ){
+            /*!
+             * Suggest initial iterate values to try and improve convergence
+             * 
+             * \param &indices: The indices of the unknown vector to suggest initial values
+             * \param &values: The values to suggest
+             */
+
+            const unsigned int sot_dim = hydra->getSOTDimension( );
+
+            const unsigned int configuration = *getMassChangeConfigurationIndex( );
+
+            const floatVector *massChangeDeformationGradient = get_massChangeDeformationGradient( );
+
+            indices = std::vector< unsigned int >( sot_dim, sot_dim * configuration );
+
+            for ( unsigned int i = 0; i < sot_dim; i++ ){ indices[ i ] += i; }
+            values = *massChangeDeformationGradient;
+
+        }
+
     }
 
 }

src/cpp/tardigrade_hydraMassChange.h

@@ -96,6 +96,9 @@ namespace tardigradeHydra{
 
                 const floatType *getIntegrationParameter( ){ return &_integrationParameter; }
 
+                virtual void suggestInitialIterateValues( std::vector< unsigned int >   &indices,
+                                                          std::vector< floatType > &values ) override;
+
             protected:
 
                 virtual void decomposeAdditionalDOF( );

src/cpp/tardigrade_hydraMicromorphicDruckerPragerPlasticity.cpp

@@ -7907,7 +7907,7 @@ namespace tardigradeHydra{
 
             unsigned int numPlasticStrainLikeISVs = plasticStrainLikeISVs->size( );
 
-            const unsigned int numUnknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int numUnknowns = hydra->getNumUnknowns( );
 
             const unsigned int numISVs = get_plasticStateVariables( )->size( );
 
@@ -8358,7 +8358,7 @@ namespace tardigradeHydra{
 
             const unsigned int numEquations = *getNumEquations( );
 
-            const unsigned int numUnknowns  = hydra->getUnknownVector( )->size( );
+            const unsigned int numUnknowns  = hydra->getNumUnknowns( );
 
             const unsigned int numConfigurations = *hydra->getNumConfigurations( );
 

src/cpp/tardigrade_hydraMicromorphicLinearElasticity.cpp

@@ -3545,7 +3545,7 @@ namespace tardigradeHydra{
 
             const unsigned int num_configs = *hydra->getNumConfigurations( );
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             floatVector jacobian( *getNumEquations( ) * num_unknowns, 0 );
 

src/cpp/tardigrade_hydraPeryznaViscodamage.cpp

@@ -444,7 +444,7 @@ namespace tardigradeHydra{
 
             const unsigned int num_isvs = get_plasticStateVariables( )->size( );
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             floatVector jacobian( *getNumEquations( ) * num_unknowns, 0 );
 

src/cpp/tardigrade_hydraPeryznaViscoplasticity.cpp

@@ -2929,7 +2929,7 @@ namespace tardigradeHydra{
 
             const unsigned int num_isvs = get_plasticStateVariables( )->size( );
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             floatVector jacobian( *getNumEquations( ) * num_unknowns, 0 );
 

src/cpp/tardigrade_hydraThermalExpansion.cpp

@@ -139,7 +139,7 @@ namespace tardigradeHydra{
 
             const unsigned int sot_dim = hydra->getSOTDimension( );
 
-            const unsigned int num_unknowns = hydra->getUnknownVector( )->size( );
+            const unsigned int num_unknowns = hydra->getNumUnknowns( );
 
             floatVector jacobian( *getNumEquations( ) * num_unknowns, 0 );