From 679c69f67308418bc5de2c7588cc2ff690ed8d53 Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Mon, 29 Jan 2024 22:24:04 +0000
Subject: [PATCH] More refactoring
---
m_base.h | 36 ++++++++++++++++++------------------
m_blr_core.h | 14 +++++++++++---
m_core.h | 43 ++++++++++++++++++++++++++++++++++++++++++-
m_krr_core.h | 14 +++++++++++---
4 files changed, 82 insertions(+), 25 deletions(-)
diff --git a/m_base.h b/m_base.h
index 4ecb44b..361a1d1 100644
--- a/m_base.h
+++ b/m_base.h
@@ -10,24 +10,24 @@ class M_Base {
public:
//Normaliser norm; // TODO?
virtual ~M_Base() {};
-
- /** \brief Predict local energy of an atom or bond energy.
- *
- * The result depends on how aed is computed.
- *
- * If it is computed between a pair of atoms than the result is a bond energy.
- *
- * If aed contains sum over all nearest neighbours than the result is
- * a local atomic energy \f$ E_i \f$.
- * */
- virtual double epredict(const aed_rctype &aed)=0;
-
- /** \brief Predict force between a pair of atoms in a k-direction. */
- virtual double fpredict(const fd_type &fdij, const aed_rctype &aedi, size_t k)=0;
-
- /** \brief Predict force between a pair of atoms. */
- virtual force_type fpredict(const fd_type &fdij,
- const aed_rctype &aedi)=0;
+//
+// /** \brief Predict local energy of an atom or bond energy.
+// *
+// * The result depends on how aed is computed.
+// *
+// * If it is computed between a pair of atoms than the result is a bond energy.
+// *
+// * If aed contains sum over all nearest neighbours than the result is
+// * a local atomic energy \f$ E_i \f$.
+// * */
+// virtual double epredict(const aed_rctype &aed)=0;
+//
+// /** \brief Predict force between a pair of atoms in a k-direction. */
+// virtual double fpredict(const fd_type &fdij, const aed_rctype &aedi, size_t k)=0;
+//
+// /** \brief Predict force between a pair of atoms. */
+// virtual force_type fpredict(const fd_type &fdij,
+// const aed_rctype &aedi)=0;
};
diff --git a/m_blr_core.h b/m_blr_core.h
index dea3ea2..bdd4980 100644
--- a/m_blr_core.h
+++ b/m_blr_core.h
@@ -11,13 +11,20 @@
template
<class BF=Function_Base&>
-class M_BLR_Core: public virtual M_Core {
+class M_BLR_Core:
+ public virtual M_Core,
+ public virtual M_Predict,
+ public virtual M_Train {
public:
- Config &config;
+ //using M_Core<BF>::weights;
+ //using M_Core<BF>::trained;
+ //using M_Core<BF>::config;
mat Sigma;
+ Config &config;
BF bf;
M_BLR_Core(Config &c):
config(c),
+ //M_Core<BF>(c),
bf(c)
{
static_assert(std::is_base_of<BF_Base, BF>::value,
@@ -31,6 +38,7 @@ class M_BLR_Core: public virtual M_Core {
M_BLR_Core(BF &bf, Config &c):
config(c),
+ //M_Core<BF>(bf,c),
bf(bf)
{
if (dynamic_cast<BF_Base*>(&bf) == nullptr)
@@ -67,7 +75,7 @@ class M_BLR_Core: public virtual M_Core {
trained=true;
}
- M_Core::verbose=(config.get<int>("VERBOSE"));
+ verbose=(config.get<int>("VERBOSE"));
}
};
#endif
diff --git a/m_core.h b/m_core.h
index 1caa4b0..cced00f 100644
--- a/m_core.h
+++ b/m_core.h
@@ -3,8 +3,21 @@
#include "../CORE/typedefs.h"
+//template
+//<class F=Function_Base&>
class M_Core {
public:
+// F f;
+// Config &config;
+//
+// M_Core(Config &c):
+// config(c),
+// f(c)
+// {}
+// M_Core(F &f, Config &c):
+// config(c),
+// f(f)
+// {}
int verbose;
bool trained=false;
t_type weights;
@@ -12,7 +25,6 @@ class M_Core {
virtual ~M_Core() {}
virtual double predict(const rvec &v)const=0;
- virtual void train(phi_type &Phi, const t_type &T)=0;
virtual t_type get_weights_uncertainty()const=0;
bool is_trained() const {
@@ -25,4 +37,33 @@ class M_Core {
weights=w;
}
};
+class M_Predict {
+ public:
+
+ virtual ~M_Predict() {}
+
+ /** \brief Predict local energy of an atom or bond energy.
+ *
+ * The result depends on how aed is computed.
+ *
+ * If it is computed between a pair of atoms than the result is a bond energy.
+ *
+ * If aed contains sum over all nearest neighbours than the result is
+ * a local atomic energy \f$ E_i \f$.
+ * */
+ virtual double epredict(const aed_rctype &aed)=0;
+
+ /** \brief Predict force between a pair of atoms in a k-direction. */
+ virtual double fpredict(const fd_type &fdij, const aed_rctype &aedi, size_t k)=0;
+
+ /** \brief Predict force between a pair of atoms. */
+ virtual force_type fpredict(const fd_type &fdij,
+ const aed_rctype &aedi)=0;
+};
+class M_Train {
+ public:
+ virtual ~M_Train() {}
+
+ virtual void train(phi_type &Phi, const t_type &T)=0;
+};
#endif
diff --git a/m_krr_core.h b/m_krr_core.h
index 3499aad..5ebf7db 100644
--- a/m_krr_core.h
+++ b/m_krr_core.h
@@ -12,14 +12,21 @@
template
<class K=Function_Base&>
-class M_KRR_Core: public virtual M_Core {
+class M_KRR_Core:
+ public virtual M_Core,
+ public virtual M_Predict,
+ public virtual M_Train {
public:
- Config &config;
+ //using M_Core<K>::weights;
+ //using M_Core<K>::trained;
+ //using M_Core<K>::config;
mat Sigma;
+ Config &config;
K kernel;
EKM<K> ekm;
M_KRR_Core(Config &c):
config(c),
+ //M_Core<K>(c),
kernel(c),
ekm(c)
{
@@ -33,6 +40,7 @@ class M_KRR_Core: public virtual M_Core {
M_KRR_Core(K &kernel, Config &c):
config(c),
+ //M_Core<K>(kernel, c),
kernel(kernel),
ekm(kernel)
{
@@ -75,7 +83,7 @@ class M_KRR_Core: public virtual M_Core {
trained=true;
}
- M_Core::verbose=(config.get<int>("VERBOSE"));
+ verbose=(config.get<int>("VERBOSE"));
}
};
#endif
--
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