lepton performance fixes for BF_CUSTOM

src/ves/BF_Custom.cpp

@@ -106,8 +106,12 @@ class BF_Custom : public BasisFunctions {
 private:
   lepton::CompiledExpression transf_value_expression_;
   lepton::CompiledExpression transf_deriv_expression_;
+  double* transf_value_lepton_ref_;
+  double* transf_deriv_lepton_ref_;
   std::vector<lepton::CompiledExpression> bf_values_expressions_;
   std::vector<lepton::CompiledExpression> bf_derivs_expressions_;
+  std::vector<double*> bf_values_lepton_ref_;
+  std::vector<double*> bf_derivs_lepton_ref_;
   std::string variable_str_;
   std::string transf_variable_str_;
   bool do_transf_;
@@ -134,8 +138,12 @@ void BF_Custom::registerKeywords(Keywords& keys) {
 
 BF_Custom::BF_Custom(const ActionOptions&ao):
   PLUMED_VES_BASISFUNCTIONS_INIT(ao),
+  transf_value_lepton_ref_(nullptr),
+  transf_deriv_lepton_ref_(nullptr),
   bf_values_expressions_(0),
   bf_derivs_expressions_(0),
+  bf_values_lepton_ref_(0,nullptr),
+  bf_derivs_lepton_ref_(0,nullptr),
   variable_str_("x"),
   transf_variable_str_("t"),
   do_transf_(false),
@@ -172,6 +180,8 @@ BF_Custom::BF_Custom(const ActionOptions&ao):
   //
   bf_values_expressions_.resize(getNumberOfBasisFunctions());
   bf_derivs_expressions_.resize(getNumberOfBasisFunctions());
+  bf_values_lepton_ref_.resize(getNumberOfBasisFunctions());
+  bf_derivs_lepton_ref_.resize(getNumberOfBasisFunctions());
   //
   for(unsigned int i=1; i<getNumberOfBasisFunctions(); i++) {
     std::string is; Tools::convert(i,is);
@@ -206,6 +216,14 @@ BF_Custom::BF_Custom(const ActionOptions&ao):
       plumed_merror("There was some problem in parsing the derivative of the function "+bf_str[i]+" given in FUNC"+is + " with lepton");
     }
 
+    try {
+      bf_values_lepton_ref_[i] = &bf_values_expressions_[i].getVariableReference(variable_str_);
+    } catch(PLMD::lepton::Exception& exc) {}
+
+    try {
+      bf_derivs_lepton_ref_[i] = &bf_derivs_expressions_[i].getVariableReference(variable_str_);
+    } catch(PLMD::lepton::Exception& exc) {}
+
   }
 
   std::string transf_value_parsed;
@@ -254,6 +272,15 @@ BF_Custom::BF_Custom(const ActionOptions&ao):
     catch(PLMD::lepton::Exception& exc) {
       plumed_merror("There was some problem in parsing the derivative of the function "+transf_str+" given in TRANSFORM with lepton");
     }
+
+    try {
+      transf_value_lepton_ref_ = &transf_value_expression_.getVariableReference(transf_variable_str_);
+    } catch(PLMD::lepton::Exception& exc) {}
+
+    try {
+      transf_deriv_lepton_ref_ = &transf_deriv_expression_.getVariableReference(transf_variable_str_);
+    } catch(PLMD::lepton::Exception& exc) {}
+
   }
   //
   log.printf("  Using the following functions [lepton parsed function and derivative]:\n");
@@ -290,19 +317,12 @@ void BF_Custom::getAllValues(const double arg, double& argT, bool& inside_range,
   double transf_derivf=1.0;
   //
   if(do_transf_) {
-    // has to copy as the function is const
-    lepton::CompiledExpression ce_value = transf_value_expression_;
-    try {
-      ce_value.getVariableReference(transf_variable_str_) = argT;
-    } catch(PLMD::lepton::Exception& exc) {}
 
-    lepton::CompiledExpression ce_deriv = transf_deriv_expression_;
-    try {
-      ce_deriv.getVariableReference(transf_variable_str_) = argT;
-    } catch(PLMD::lepton::Exception& exc) {}
+    if(transf_value_lepton_ref_) {*transf_value_lepton_ref_ = argT;}
+    if(transf_deriv_lepton_ref_) {*transf_deriv_lepton_ref_ = argT;}
 
-    argT = ce_value.evaluate();
-    transf_derivf = ce_deriv.evaluate();
+    argT = transf_value_expression_.evaluate();
+    transf_derivf = transf_deriv_expression_.evaluate();
 
     if(check_nan_inf_ && (std::isnan(argT) || std::isinf(argT)) ) {
       std::string vs; Tools::convert(argT,vs);
@@ -318,17 +338,13 @@ void BF_Custom::getAllValues(const double arg, double& argT, bool& inside_range,
   values[0]=1.0;
   derivs[0]=0.0;
   for(unsigned int i=1; i < getNumberOfBasisFunctions(); i++) {
-    lepton::CompiledExpression ce_value = bf_values_expressions_[i];
-    try {
-      ce_value.getVariableReference(variable_str_) = argT;
-    } catch(PLMD::lepton::Exception& exc) {}
-    values[i] = ce_value.evaluate();
 
-    lepton::CompiledExpression ce_deriv = bf_derivs_expressions_[i];
-    try {
-      ce_deriv.getVariableReference(variable_str_) = argT;
-    } catch(PLMD::lepton::Exception& exc) {}
-    derivs[i] = ce_deriv.evaluate();
+    if(bf_values_lepton_ref_[i]) {*bf_values_lepton_ref_[i] = argT;}
+    if(bf_derivs_lepton_ref_[i]) {*bf_derivs_lepton_ref_[i] = argT;}
+
+    values[i] = bf_values_expressions_[i].evaluate();
+    derivs[i] = bf_derivs_expressions_[i].evaluate();
+
     if(do_transf_) {derivs[i]*=transf_derivf;}
     // NaN checks
     if(check_nan_inf_ && (std::isnan(values[i]) || std::isinf(values[i])) ) {