From e5df1fcb958411676abffa8c5bc3ff2a6f8ba55a Mon Sep 17 00:00:00 2001
From: mkirsz <s1351949@sms.ed.ac.uk>
Date: Sun, 22 Dec 2024 00:46:46 +0000
Subject: [PATCH] added bitmap for checking is calc initalised for atoms, fixed
return to continue as it was a clear bug
---
include/tadah/models/descriptors/d_base.h | 17 ++++++++++++-----
src/d2_mjoin.cpp | 9 ++++++---
src/d_base.cpp | 17 +++++++++++++++++
src/dm_mjoin.cpp | 23 +++++++++++++----------
4 files changed, 48 insertions(+), 18 deletions(-)
diff --git a/include/tadah/models/descriptors/d_base.h b/include/tadah/models/descriptors/d_base.h
index 183a58b..77f215b 100644
--- a/include/tadah/models/descriptors/d_base.h
+++ b/include/tadah/models/descriptors/d_base.h
@@ -8,6 +8,7 @@
#include <tadah/core/registry.h>
#include <tadah/models/cut_all.h>
#include <vector>
+#include <bitset>
/** \brief Base class for all descriptor types.
*
@@ -30,9 +31,6 @@ public:
// if key is not used, returns -1
int get_arg_pos(const std::string &key) const;
- /** \brief Return dimension of the descriptor.
- */
- virtual size_t size() { return s; };
/** \brief Return label of this descriptor.
*/
@@ -60,10 +58,19 @@ public:
virtual void set_fcut(Cut_Base* cut, bool manage_memory);
- double get_rcut() {
- return fcut->get_rcut(); }
+ double get_rcut();
+
+ /** \brief Return dimension of the descriptor.
+ */
+ virtual size_t size();
+
+ virtual bool is_init_for_atom(int Z);
+ virtual bool is_init_for_atoms(int Zi, int Zj);
+ virtual void init_for_atom(int Zi);
+ virtual void uninit_for_atom(int Zi);
private:
bool manage_memory=false; // who owns fcut
+ std::bitset<119> init_for_atoms;
};
#endif
diff --git a/src/d2_mjoin.cpp b/src/d2_mjoin.cpp
index cbd9910..44edea5 100644
--- a/src/d2_mjoin.cpp
+++ b/src/d2_mjoin.cpp
@@ -22,7 +22,8 @@ D2_mJoin::D2_mJoin(Config &c) : D2_Base(c) {
void D2_mJoin::calc_aed(const int Zi, const int Zj, const double rij,
const double rij_sq, aed_type &aed, const double scale) {
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
+ if (!d->is_init_for_atoms(Zi,Zj)) continue;
+ if (rij > d->get_rcut()) continue;
d->calc_aed(Zi, Zj, rij, rij_sq, aed, scale);
}
}
@@ -30,7 +31,8 @@ void D2_mJoin::calc_aed(const int Zi, const int Zj, const double rij,
void D2_mJoin::calc_dXijdri(const int Zi, const int Zj, const double rij,
const double rij_sq, fd_type &fd_ij, const double scale) {
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
+ if (!d->is_init_for_atoms(Zi,Zj)) continue;
+ if (rij > d->get_rcut()) continue;
d->calc_dXijdri(Zi, Zj, rij, rij_sq, fd_ij, scale);
}
}
@@ -38,7 +40,8 @@ void D2_mJoin::calc_dXijdri(const int Zi, const int Zj, const double rij,
void D2_mJoin::calc_all(const int Zi, const int Zj, const double rij,
const double rij_sq, aed_type &aed, fd_type &fd_ij, const double scale) {
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
+ if (!d->is_init_for_atoms(Zi,Zj)) continue;
+ if (rij > d->get_rcut()) continue;
d->calc_all(Zi, Zj, rij, rij_sq, aed, fd_ij, scale);
}
}
diff --git a/src/d_base.cpp b/src/d_base.cpp
index 3f1ca91..3999fb4 100644
--- a/src/d_base.cpp
+++ b/src/d_base.cpp
@@ -79,6 +79,7 @@ D_Base::D_Base(Config &c):
double wi = c.get<double>("WATOMS",i);
int Z = PeriodicTable::find_by_symbol(symbol).Z;
weights[Z]=wi;
+ init_for_atom(Z);
}
}
}
@@ -98,3 +99,19 @@ int D_Base::get_arg_pos(const std::string &key) const {
return std::distance(keys.begin(), it)+(nparams-keys.size());
}
+size_t D_Base::size() { return s; };
+double D_Base::get_rcut() {
+ return fcut->get_rcut();
+}
+bool D_Base::is_init_for_atom(int Z) {
+ return init_for_atoms[Z];
+}
+bool D_Base::is_init_for_atoms(int Zi, int Zj) {
+ return init_for_atoms[Zi] && init_for_atoms[Zj];
+}
+void D_Base::init_for_atom(int Z) {
+ init_for_atoms.set(Z);
+}
+void D_Base::uninit_for_atom(int Z) {
+ init_for_atoms.reset(Z);
+}
diff --git a/src/dm_mjoin.cpp b/src/dm_mjoin.cpp
index 91bbfd5..c9e3eae 100644
--- a/src/dm_mjoin.cpp
+++ b/src/dm_mjoin.cpp
@@ -41,11 +41,12 @@ void DM_mJoin::calc_dXijdri_dXjidri(
const double scale) {
size_t rho_fidx = 0;
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
size_t rho_size = 2 * d->rhoi_size();
- rho_type rhoi_ptr(&rhoi[rho_fidx],rho_size);
- rho_type rhoj_ptr(&rhoj[rho_fidx],rho_size);
- d->calc_dXijdri_dXjidri(Zi,Zj,rij,rij_sq,vec_ij,rhoi_ptr,rhoj_ptr,fd_ij,scale);
+ if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
+ rho_type rhoi_ptr(&rhoi[rho_fidx],rho_size);
+ rho_type rhoj_ptr(&rhoj[rho_fidx],rho_size);
+ d->calc_dXijdri_dXjidri(Zi,Zj,rij,rij_sq,vec_ij,rhoi_ptr,rhoj_ptr,fd_ij,scale);
+ }
rho_fidx += rho_size;
}
}
@@ -60,10 +61,11 @@ void DM_mJoin::calc_dXijdri(
const double scale) {
size_t rho_fidx = 0;
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
size_t rho_size = 2 * d->rhoi_size();
- rho_type rhoi_ptr(&rhoi[rho_fidx],rho_size);
- d->calc_dXijdri(Zi,Zj,rij,rij_sq,vec_ij,rhoi_ptr,fd_ij,scale);
+ if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
+ rho_type rhoi_ptr(&rhoi[rho_fidx],rho_size);
+ d->calc_dXijdri(Zi,Zj,rij,rij_sq,vec_ij,rhoi_ptr,fd_ij,scale);
+ }
rho_fidx += rho_size;
}
}
@@ -81,10 +83,11 @@ void DM_mJoin::calc_rho(
const double scale) {
size_t rho_fidx = 0;
for (auto d : ds) {
- if (rij > d->get_rcut()) return;
size_t rho_size = 2 * d->rhoi_size();
- rho_type rho_ptr(&rho[rho_fidx],rho_size);
- d->calc_rho(Zi,Zj,rij,rij_sq,vec_ij,rho_ptr,scale);
+ if (d->is_init_for_atoms(Zi,Zj) && rij < d->get_rcut()) {
+ rho_type rho_ptr(&rho[rho_fidx],rho_size);
+ d->calc_rho(Zi,Zj,rij,rij_sq,vec_ij,rho_ptr,scale);
+ }
rho_fidx += rho_size;
}
}
--
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