From d8aad1017873d7c05ecfc2a0e5fed08a64cadf68 Mon Sep 17 00:00:00 2001
From: Omar Valsson <omar.valsson@gmail.com>
Date: Mon, 1 Jan 2018 19:24:44 +0100
Subject: [PATCH] LinBSExp: new functions for getting values
---
src/ves/LinearBasisSetExpansion.cpp | 25 +++++++++++++++++++++++++
src/ves/LinearBasisSetExpansion.h | 17 +++++++++++++++++
2 files changed, 42 insertions(+)
diff --git a/src/ves/LinearBasisSetExpansion.cpp b/src/ves/LinearBasisSetExpansion.cpp
index e17e14852..343072de9 100644
--- a/src/ves/LinearBasisSetExpansion.cpp
+++ b/src/ves/LinearBasisSetExpansion.cpp
@@ -468,6 +468,31 @@ void LinearBasisSetExpansion::getBasisSetValues(const std::vector<double>& args_
}
+double LinearBasisSetExpansion::getBasisSetValue(const std::vector<double>& args_values, const size_t index, std::vector<BasisFunctions*>& basisf_pntrs_in, CoeffsVector* coeffs_pntr_in) {
+ unsigned int nargs = args_values.size();
+ plumed_assert(coeffs_pntr_in->numberOfDimensions()==nargs);
+ plumed_assert(basisf_pntrs_in.size()==nargs);
+
+ std::vector<double> args_values_trsfrm(nargs);
+ std::vector< std::vector <double> > bf_values;
+ //
+ for(unsigned int k=0; k<nargs; k++) {
+ std::vector<double> tmp_val(basisf_pntrs_in[k]->getNumberOfBasisFunctions());
+ std::vector<double> tmp_der(tmp_val.size());
+ bool inside=true;
+ basisf_pntrs_in[k]->getAllValues(args_values[k],args_values_trsfrm[k],inside,tmp_val,tmp_der);
+ bf_values.push_back(tmp_val);
+ }
+ //
+ std::vector<unsigned int> indices=coeffs_pntr_in->getIndices(index);
+ double bf_value=1.0;
+ for(unsigned int k=0; k<nargs; k++) {
+ bf_value*=bf_values[k][indices[k]];
+ }
+ return bf_value;
+}
+
+
void LinearBasisSetExpansion::setupUniformTargetDistribution() {
std::vector< std::vector <double> > bf_integrals(0);
std::vector<double> targetdist_averages(ncoeffs_,0.0);
diff --git a/src/ves/LinearBasisSetExpansion.h b/src/ves/LinearBasisSetExpansion.h
index a7872d216..e4e581b1a 100644
--- a/src/ves/LinearBasisSetExpansion.h
+++ b/src/ves/LinearBasisSetExpansion.h
@@ -125,6 +125,10 @@ public:
//
static void getBasisSetValues(const std::vector<double>&, std::vector<double>&, std::vector<BasisFunctions*>&, CoeffsVector*, Communicator* comm_in=NULL);
void getBasisSetValues(const std::vector<double>&, std::vector<double>&, const bool parallel=true);
+ //
+ static double getBasisSetValue(const std::vector<double>&, const size_t, std::vector<BasisFunctions*>&, CoeffsVector*);
+ double getBasisSetValue(const std::vector<double>&, const size_t);
+ double getBasisSetConstant();
// Bias grid and output stuff
void setupBiasGrid(const bool usederiv=false);
void updateBiasGrid();
@@ -224,6 +228,19 @@ void LinearBasisSetExpansion::getBasisSetValues(const std::vector<double>& args_
}
+inline
+double LinearBasisSetExpansion::getBasisSetValue(const std::vector<double>& args_values, const size_t basisset_index) {
+ return getBasisSetValue(args_values,basisset_index,basisf_pntrs_, bias_coeffs_pntr_);
+}
+
+
+inline
+double LinearBasisSetExpansion::getBasisSetConstant() {
+ std::vector<double> args_dummy(nargs_,0.0);
+ return getBasisSetValue(args_dummy,0,basisf_pntrs_, bias_coeffs_pntr_);
+}
+
+
}
}
--
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