From 23ac22b4cac2a85e99fedeef63c4cabff50c37b9 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Tue, 17 Dec 2024 13:07:58 +0000
Subject: [PATCH] Inheritance fixes
---
.../functions/basis_functions/dm_bf_base.h | 17 +++++++++-------
.../functions/basis_functions/dm_bf_linear.h | 8 ++++----
.../basis_functions/dm_bf_polynomial2.h | 8 ++++----
.../mlip/design_matrix/functions/dm_f_all.h | 2 +-
.../functions/dm_function_base.h | 20 ++++++++++---------
.../functions/kernels/dm_kern_base.h | 16 +++++++--------
.../functions/kernels/dm_kern_linear.h | 8 ++++----
src/dm_bf_base.cpp | 4 ++++
src/dm_bf_linear.cpp | 2 +-
src/dm_bf_polynomial2.cpp | 3 ++-
src/dm_function_base.cpp | 5 ++++-
src/dm_kern_base.cpp | 5 +++++
src/dm_kern_linear.cpp | 3 ++-
src/dm_kern_lq.cpp | 5 +++--
src/dm_kern_polynomial.cpp | 4 ++--
src/dm_kern_quadratic.cpp | 4 ++--
src/dm_kern_rbf.cpp | 4 ++--
src/dm_kern_sigmoid.cpp | 4 ++--
18 files changed, 71 insertions(+), 51 deletions(-)
diff --git a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_base.h b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_base.h
index 98b1c37..6f6187d 100644
--- a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_base.h
+++ b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_base.h
@@ -10,13 +10,16 @@
#include <iostream>
struct DM_BF_Base: public DM_Function_Base, public virtual BF_Base {
+
+ DM_BF_Base();
+ DM_BF_Base(const Config &c);
virtual ~DM_BF_Base();
- virtual size_t get_phi_cols(const Config &config)=0;
- virtual void calc_phi_energy_row(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d)=0;
- virtual void calc_phi_force_rows(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d)=0;
- virtual void calc_phi_stress_rows(phi_type &Phi, size_t &row,
- const double fac[6], const Structure &st, const StDescriptors &st_d)=0;
+ // virtual size_t get_phi_cols(const Config &config)=0;
+ // virtual void calc_phi_energy_row(phi_type &Phi, size_t &row,
+ // const double fac, const Structure &st, const StDescriptors &st_d)=0;
+ // virtual void calc_phi_force_rows(phi_type &Phi, size_t &row,
+ // const double fac, const Structure &st, const StDescriptors &st_d)=0;
+ // virtual void calc_phi_stress_rows(phi_type &Phi, size_t &row,
+ // const double fac[6], const Structure &st, const StDescriptors &st_d)=0;
};
#endif
diff --git a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_linear.h b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_linear.h
index 107ac26..e0052c3 100644
--- a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_linear.h
+++ b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_linear.h
@@ -8,12 +8,12 @@ struct DM_BF_Linear: public DM_BF_Base, public BF_Linear
{
DM_BF_Linear();
DM_BF_Linear(const Config &c);
- size_t get_phi_cols(const Config &config);
+ size_t get_phi_cols(const Config &config) override;
void calc_phi_energy_row(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_force_rows(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_stress_rows(phi_type &Phi, size_t &row,
- const double fac[6], const Structure &st, const StDescriptors &st_d);
+ const double fac[6], const Structure &st, const StDescriptors &st_d) override;
};
#endif
diff --git a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_polynomial2.h b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_polynomial2.h
index b0ce413..550f403 100644
--- a/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_polynomial2.h
+++ b/include/tadah/mlip/design_matrix/functions/basis_functions/dm_bf_polynomial2.h
@@ -8,12 +8,12 @@ struct DM_BF_Polynomial2: public DM_BF_Base, public BF_Polynomial2
{
DM_BF_Polynomial2();
DM_BF_Polynomial2(const Config &c);
- size_t get_phi_cols(const Config &config);
+ size_t get_phi_cols(const Config &config) override;
void calc_phi_energy_row(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_force_rows(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_stress_rows(phi_type &Phi, size_t &row,
- const double fac[6], const Structure &st, const StDescriptors &st_d);
+ const double fac[6], const Structure &st, const StDescriptors &st_d) override;
};
#endif
diff --git a/include/tadah/mlip/design_matrix/functions/dm_f_all.h b/include/tadah/mlip/design_matrix/functions/dm_f_all.h
index 201905a..56c4bae 100644
--- a/include/tadah/mlip/design_matrix/functions/dm_f_all.h
+++ b/include/tadah/mlip/design_matrix/functions/dm_f_all.h
@@ -1,2 +1,2 @@
#include <tadah/mlip/design_matrix/functions/basis_functions/dm_bf_all.h>
-#include <tadah/mlip/design_matrix/functions/kernels/dm_kern_all.h>
+ #include <tadah/mlip/design_matrix/functions/kernels/dm_kern_all.h>
diff --git a/include/tadah/mlip/design_matrix/functions/dm_function_base.h b/include/tadah/mlip/design_matrix/functions/dm_function_base.h
index 6b7b5a9..06f5321 100644
--- a/include/tadah/mlip/design_matrix/functions/dm_function_base.h
+++ b/include/tadah/mlip/design_matrix/functions/dm_function_base.h
@@ -16,16 +16,18 @@
/** Base class for Kernels and Basis Functions */
struct DM_Function_Base: public virtual Function_Base {
- // Derived classes must implement Derived() and Derived(Config)
- virtual ~DM_Function_Base() {};
+ // Derived classes must implement Derived() and Derived(Config)
+ DM_Function_Base();
+ DM_Function_Base(const Config &c);
+ virtual ~DM_Function_Base();
- virtual size_t get_phi_cols(const Config &)=0;
- virtual void calc_phi_energy_row(phi_type &, size_t &,
- const double , const Structure &, const StDescriptors &)=0;
- virtual void calc_phi_force_rows(phi_type &, size_t &,
- const double , const Structure &, const StDescriptors &)=0;
- virtual void calc_phi_stress_rows(phi_type &, size_t &,
- const double[6], const Structure &, const StDescriptors &)=0;
+ virtual size_t get_phi_cols(const Config &)=0;
+ virtual void calc_phi_energy_row(phi_type &, size_t &,
+ const double , const Structure &, const StDescriptors &)=0;
+ virtual void calc_phi_force_rows(phi_type &, size_t &,
+ const double , const Structure &, const StDescriptors &)=0;
+ virtual void calc_phi_stress_rows(phi_type &, size_t &,
+ const double[6], const Structure &, const StDescriptors &)=0;
};
//template<> inline CONFIG::Registry<DM_Function_Base>::Map CONFIG::Registry<DM_Function_Base>::registry{};
//template<> inline CONFIG::Registry<DM_Function_Base,Config&>::Map CONFIG::Registry<DM_Function_Base,Config&>::registry{};
diff --git a/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h b/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h
index cf0c12f..8a12489 100644
--- a/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h
+++ b/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h
@@ -1,6 +1,7 @@
#ifndef DM_KERN_BASE_H
#define DM_KERN_BASE_H
+#include "tadah/core/config.h"
#include <tadah/mlip/design_matrix/functions/dm_function_base.h>
#include <tadah/mlip/structure.h>
#include <tadah/mlip/st_descriptors.h>
@@ -16,17 +17,16 @@
* - ff = force descriptor
* - all derivatives are defined wrt to the second argument
*/
-class DM_Kern_Base: public DM_Function_Base, public virtual Kern_Base {
+class DM_Kern_Base: public DM_Function_Base, public virtual Kern_Base {
public:
+ DM_Kern_Base();
+ DM_Kern_Base(const Config&c);
virtual ~DM_Kern_Base();
- virtual size_t get_phi_cols(const Config &config);
- virtual void calc_phi_energy_row(phi_type &Phi, size_t &row, const double fac,
- const Structure &st, const StDescriptors &st_d);
- virtual void calc_phi_force_rows(phi_type &Phi, size_t &row, const double fac,
- const Structure &st, const StDescriptors &st_d);
- virtual void calc_phi_stress_rows(phi_type &Phi, size_t &row, const double fac[6],
- const Structure &st, const StDescriptors &st_d);
+ virtual size_t get_phi_cols(const Config &config) override;
+ virtual void calc_phi_energy_row(phi_type &Phi, size_t &row, const double fac, const Structure &st, const StDescriptors &st_d) override;
+ virtual void calc_phi_force_rows(phi_type &Phi, size_t &row, const double fac, const Structure &st, const StDescriptors &st_d) override;
+ virtual void calc_phi_stress_rows(phi_type &Phi, size_t &row, const double fac[6], const Structure &st, const StDescriptors &st_d) override;
};
#endif
diff --git a/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_linear.h b/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_linear.h
index 5c75dad..cf026d0 100644
--- a/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_linear.h
+++ b/include/tadah/mlip/design_matrix/functions/kernels/dm_kern_linear.h
@@ -19,12 +19,12 @@ class DM_Kern_Linear : public DM_Kern_Base, public Kern_Linear {
DM_Kern_Linear ();
DM_Kern_Linear (const Config &c);
- size_t get_phi_cols(const Config &config);
+ size_t get_phi_cols(const Config &config) override;
void calc_phi_energy_row(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_force_rows(phi_type &Phi, size_t &row,
- const double fac, const Structure &st, const StDescriptors &st_d);
+ const double fac, const Structure &st, const StDescriptors &st_d) override;
void calc_phi_stress_rows(phi_type &Phi, size_t &row,
- const double fac[6], const Structure &st, const StDescriptors &st_d);
+ const double fac[6], const Structure &st, const StDescriptors &st_d) override;
};
#endif
diff --git a/src/dm_bf_base.cpp b/src/dm_bf_base.cpp
index e68de39..21543fa 100644
--- a/src/dm_bf_base.cpp
+++ b/src/dm_bf_base.cpp
@@ -1,2 +1,6 @@
+#include "tadah/mlip/design_matrix/functions/dm_function_base.h"
+#include "tadah/models/functions/basis_functions/bf_base.h"
#include <tadah/mlip/design_matrix/functions/basis_functions/dm_bf_base.h>
+DM_BF_Base::DM_BF_Base() {}
+DM_BF_Base::DM_BF_Base(const Config &c): BF_Base(c), DM_Function_Base(c) {}
DM_BF_Base::~DM_BF_Base() {}
diff --git a/src/dm_bf_linear.cpp b/src/dm_bf_linear.cpp
index ab467e8..9bb9846 100644
--- a/src/dm_bf_linear.cpp
+++ b/src/dm_bf_linear.cpp
@@ -4,7 +4,7 @@
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_BF_Linear> DM_BF_Linear_2( "BF_Linear" );
DM_BF_Linear::DM_BF_Linear() {}
-DM_BF_Linear::DM_BF_Linear(const Config &c): BF_Linear(c)
+DM_BF_Linear::DM_BF_Linear(const Config &c): DM_BF_Base(c), BF_Linear(c)
{}
size_t DM_BF_Linear::get_phi_cols(const Config &config)
{
diff --git a/src/dm_bf_polynomial2.cpp b/src/dm_bf_polynomial2.cpp
index 6638fdb..9ef36d3 100644
--- a/src/dm_bf_polynomial2.cpp
+++ b/src/dm_bf_polynomial2.cpp
@@ -1,10 +1,11 @@
+#include "tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h"
#include <tadah/mlip/design_matrix/functions/basis_functions/dm_bf_polynomial2.h>
//CONFIG::Registry<DM_Function_Base>::Register<DM_BF_Polynomial2> DM_BF_Polynomial2_1( "BF_Polynomial2" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_BF_Polynomial2> DM_BF_Polynomial2_2( "BF_Polynomial2" );
DM_BF_Polynomial2::DM_BF_Polynomial2() {}
-DM_BF_Polynomial2::DM_BF_Polynomial2(const Config &c): BF_Polynomial2(c)
+DM_BF_Polynomial2::DM_BF_Polynomial2(const Config &c): DM_BF_Base(c), BF_Polynomial2(c)
{}
size_t DM_BF_Polynomial2::get_phi_cols(const Config &config)
{
diff --git a/src/dm_function_base.cpp b/src/dm_function_base.cpp
index 8c7af9b..945c434 100644
--- a/src/dm_function_base.cpp
+++ b/src/dm_function_base.cpp
@@ -1,2 +1,5 @@
+#include "tadah/models/functions/function_base.h"
#include <tadah/mlip/design_matrix/functions/dm_function_base.h>
-
+DM_Function_Base::DM_Function_Base() {}
+DM_Function_Base::DM_Function_Base(const Config &c): Function_Base(c) {}
+DM_Function_Base::~DM_Function_Base() {}
diff --git a/src/dm_kern_base.cpp b/src/dm_kern_base.cpp
index ecf679c..773778a 100644
--- a/src/dm_kern_base.cpp
+++ b/src/dm_kern_base.cpp
@@ -1,6 +1,11 @@
+#include "tadah/core/config.h"
+#include "tadah/mlip/design_matrix/functions/dm_function_base.h"
+#include "tadah/models/functions/kernels/kern_base.h"
#include <tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h>
DM_Kern_Base::~DM_Kern_Base() {}
+DM_Kern_Base::DM_Kern_Base() {}
+DM_Kern_Base::DM_Kern_Base(const Config &c): DM_Function_Base(c), Kern_Base(c) {}
size_t DM_Kern_Base::get_phi_cols(const Config &)
{
return basis.cols();
diff --git a/src/dm_kern_linear.cpp b/src/dm_kern_linear.cpp
index 90f97a7..2788656 100644
--- a/src/dm_kern_linear.cpp
+++ b/src/dm_kern_linear.cpp
@@ -1,10 +1,11 @@
+#include "tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h"
#include <tadah/mlip/design_matrix/functions/kernels/dm_kern_linear.h>
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_Linear> DM_Kern_Linear_1( "Kern_Linear" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_Linear> DM_Kern_Linear_2( "Kern_Linear" );
DM_Kern_Linear::DM_Kern_Linear() {}
-DM_Kern_Linear::DM_Kern_Linear (const Config &c): Kern_Linear(c)
+DM_Kern_Linear::DM_Kern_Linear (const Config &c): DM_Kern_Base(c), Kern_Linear(c)
{}
size_t DM_Kern_Linear::get_phi_cols(const Config &config)
{
diff --git a/src/dm_kern_lq.cpp b/src/dm_kern_lq.cpp
index 3c14dfa..40fdb4d 100644
--- a/src/dm_kern_lq.cpp
+++ b/src/dm_kern_lq.cpp
@@ -1,11 +1,12 @@
+#include "tadah/mlip/design_matrix/functions/kernels/dm_kern_base.h"
#include <tadah/mlip/design_matrix/functions/kernels/dm_kern_lq.h>
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_LQ> DM_Kern_LQ_1( "Kern_LQ" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_LQ> DM_Kern_LQ_2( "Kern_LQ" );
-DM_Kern_LQ::DM_Kern_LQ():
- Kern_LQ()
+DM_Kern_LQ::DM_Kern_LQ()
{}
DM_Kern_LQ::DM_Kern_LQ(const Config &c):
+ DM_Kern_Base(c),
Kern_LQ(c)
{}
diff --git a/src/dm_kern_polynomial.cpp b/src/dm_kern_polynomial.cpp
index b60e9d9..5227ca7 100644
--- a/src/dm_kern_polynomial.cpp
+++ b/src/dm_kern_polynomial.cpp
@@ -3,9 +3,9 @@
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_Polynomial> DM_Kern_Polynomial_1( "Kern_Polynomial" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_Polynomial> DM_Kern_Polynomial_2( "Kern_Polynomial" );
-DM_Kern_Polynomial::DM_Kern_Polynomial():
- Kern_Polynomial()
+DM_Kern_Polynomial::DM_Kern_Polynomial()
{}
DM_Kern_Polynomial::DM_Kern_Polynomial(const Config &c):
+ DM_Kern_Base(c),
Kern_Polynomial(c)
{}
diff --git a/src/dm_kern_quadratic.cpp b/src/dm_kern_quadratic.cpp
index 83a7198..9c4ecb2 100644
--- a/src/dm_kern_quadratic.cpp
+++ b/src/dm_kern_quadratic.cpp
@@ -3,9 +3,9 @@
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_Quadratic> DM_Kern_Quadratic_1( "Kern_Quadratic" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_Quadratic> DM_Kern_Quadratic_2( "Kern_Quadratic" );
-DM_Kern_Quadratic::DM_Kern_Quadratic():
- Kern_Quadratic()
+DM_Kern_Quadratic::DM_Kern_Quadratic()
{}
DM_Kern_Quadratic::DM_Kern_Quadratic(const Config &c):
+ DM_Kern_Base(c),
Kern_Quadratic(c)
{}
diff --git a/src/dm_kern_rbf.cpp b/src/dm_kern_rbf.cpp
index 1870190..2c9b9e0 100644
--- a/src/dm_kern_rbf.cpp
+++ b/src/dm_kern_rbf.cpp
@@ -3,9 +3,9 @@
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_RBF> DM_Kern_RBF_1( "Kern_RBF" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_RBF> DM_Kern_RBF_2( "Kern_RBF" );
-DM_Kern_RBF::DM_Kern_RBF():
- Kern_RBF()
+DM_Kern_RBF::DM_Kern_RBF()
{}
DM_Kern_RBF::DM_Kern_RBF(const Config &c):
+ DM_Kern_Base(c),
Kern_RBF(c)
{}
diff --git a/src/dm_kern_sigmoid.cpp b/src/dm_kern_sigmoid.cpp
index 2da37c9..7b547b0 100644
--- a/src/dm_kern_sigmoid.cpp
+++ b/src/dm_kern_sigmoid.cpp
@@ -3,9 +3,9 @@
//CONFIG::Registry<DM_Function_Base>::Register<DM_Kern_Sigmoid> DM_Kern_Sigmoid_1( "Kern_Sigmoid" );
//CONFIG::Registry<DM_Function_Base,Config&>::Register<DM_Kern_Sigmoid> DM_Kern_Sigmoid_2( "Kern_Sigmoid" );
-DM_Kern_Sigmoid::DM_Kern_Sigmoid():
- Kern_Sigmoid()
+DM_Kern_Sigmoid::DM_Kern_Sigmoid()
{}
DM_Kern_Sigmoid::DM_Kern_Sigmoid(const Config &c):
+ DM_Kern_Base(c),
Kern_Sigmoid(c)
{}
--
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