diff --git a/src/function/Makefile b/src/function/Makefile
index 34b94f961120f0db7f6512716341616adc738950..277e35bd13bb627245ce5d8d0fef14b852393593 100644
--- a/src/function/Makefile
+++ b/src/function/Makefile
@@ -1,4 +1,4 @@
-USE=core reference tools
+USE=core reference tools lepton
#generic makefile
include ../maketools/make.module
diff --git a/src/function/Matheval.cpp b/src/function/Matheval.cpp
index f34a022e5a83ba348e000394abd343b83b193b35..af741754010262b717a6b2d3e1b7524a90c330a7 100644
--- a/src/function/Matheval.cpp
+++ b/src/function/Matheval.cpp
@@ -26,6 +26,8 @@
#include <matheval.h>
#endif
+#include "lepton/Lepton.h"
+
using namespace std;
namespace PLMD {
@@ -170,6 +172,7 @@ progression (S) and distance (Z) variables \cite perez2015atp.
class Matheval :
public Function
{
+ const bool use_lepton;
void* evaluator;
vector<void*> evaluator_deriv;
vector<string> var;
@@ -183,7 +186,6 @@ public:
static void registerKeywords(Keywords& keys);
};
-#ifdef __PLUMED_HAS_MATHEVAL
PLUMED_REGISTER_ACTION(Matheval,"MATHEVAL")
void Matheval::registerKeywords(Keywords& keys) {
@@ -196,6 +198,7 @@ void Matheval::registerKeywords(Keywords& keys) {
Matheval::Matheval(const ActionOptions&ao):
Action(ao),
Function(ao),
+ use_lepton(std::getenv("PLUMED_USE_LEPTON")),
evaluator_deriv(getNumberOfArguments()),
values(getNumberOfArguments()),
names(getNumberOfArguments())
@@ -215,56 +218,119 @@ Matheval::Matheval(const ActionOptions&ao):
addValueWithDerivatives();
checkRead();
- evaluator=evaluator_create(const_cast<char*>(func.c_str()));
+ if(use_lepton) {
+ func=func+" ; pi=3.14159265358979";
+ log<<" WARNING: you are using lepton as a replacement for libmatheval\n";
+ evaluator=new lepton::CompiledExpression(lepton::Parser::parse(func).optimize().createCompiledExpression());
+ } else {
+#ifdef __PLUMED_HAS_MATHEVAL
+ evaluator=evaluator_create(const_cast<char*>(func.c_str()));
+#else
+ error("MATHEVAL not available, please export PLUMED_USE_LEPTON=yes");
+#endif
+ }
if(!evaluator) error("There was some problem in parsing matheval formula "+func);
- char **check_names;
- int check_count;
- evaluator_get_variables(evaluator,&check_names,&check_count);
- if(check_count!=int(getNumberOfArguments())) {
- string sc;
- Tools::convert(check_count,sc);
- error("Your function string contains "+sc+" arguments. This should be equal to the number of ARGs");
- }
- for(unsigned i=0; i<getNumberOfArguments(); i++) {
- bool found=false;
- for(unsigned j=0; j<getNumberOfArguments(); j++) {
- if(var[i]==check_names[j])found=true;
+ if(use_lepton) {
+ for(unsigned i=0; i<getNumberOfArguments(); i++)
+ evaluator_deriv[i]=new
+ lepton::CompiledExpression(lepton::Parser::parse(func).differentiate(var[i]).optimize().createCompiledExpression());
+ } else {
+#ifdef __PLUMED_HAS_MATHEVAL
+ char **check_names;
+ int check_count;
+ evaluator_get_variables(evaluator,&check_names,&check_count);
+ if(check_count!=int(getNumberOfArguments())) {
+ string sc;
+ Tools::convert(check_count,sc);
+ error("Your function string contains "+sc+" arguments. This should be equal to the number of ARGs");
}
- if(!found)
- error("Variable "+var[i]+" cannot be found in your function string");
+ for(unsigned i=0; i<getNumberOfArguments(); i++) {
+ bool found=false;
+ for(unsigned j=0; j<getNumberOfArguments(); j++) {
+ if(var[i]==check_names[j])found=true;
+ }
+ if(!found)
+ error("Variable "+var[i]+" cannot be found in your function string");
+ }
+ for(unsigned i=0; i<getNumberOfArguments(); i++)
+ evaluator_deriv[i]=evaluator_derivative(evaluator,const_cast<char*>(var[i].c_str()));
+#else
+ error("MATHEVAL not available, please export PLUMED_USE_LEPTON=yes");
+#endif
}
- for(unsigned i=0; i<getNumberOfArguments(); i++)
- evaluator_deriv[i]=evaluator_derivative(evaluator,const_cast<char*>(var[i].c_str()));
-
-
log.printf(" with function : %s\n",func.c_str());
log.printf(" with variables :");
for(unsigned i=0; i<var.size(); i++) log.printf(" %s",var[i].c_str());
log.printf("\n");
- log.printf(" function as parsed by matheval: %s\n", evaluator_get_string(evaluator));
- log.printf(" derivatives as computed by matheval:\n");
- for(unsigned i=0; i<var.size(); i++) log.printf(" %s\n",evaluator_get_string(evaluator_deriv[i]));
+ if(use_lepton) {
+ log<<" function as parsed by lepton: "<<lepton::Parser::parse(func).optimize()<<"\n";
+ log<<" derivatives as computed by lepton:\n";
+ for(unsigned i=0; i<var.size(); i++) log<<" "<<lepton::Parser::parse(func).differentiate(var[i]).optimize()<<"\n";
+ } else {
+#ifdef __PLUMED_HAS_MATHEVAL
+ log.printf(" function as parsed by matheval: %s\n", evaluator_get_string(evaluator));
+ log.printf(" derivatives as computed by matheval:\n");
+ for(unsigned i=0; i<var.size(); i++) log.printf(" %s\n",evaluator_get_string(evaluator_deriv[i]));
+#else
+ error("MATHEVAL not available, please export PLUMED_USE_LEPTON=yes");
+#endif
+ }
}
void Matheval::calculate() {
- for(unsigned i=0; i<getNumberOfArguments(); i++) values[i]=getArgument(i);
- for(unsigned i=0; i<getNumberOfArguments(); i++) names[i]=const_cast<char*>(var[i].c_str());
- setValue(evaluator_evaluate(evaluator,names.size(),&names[0],&values[0]));
-
- for(unsigned i=0; i<getNumberOfArguments(); i++) {
- setDerivative(i,evaluator_evaluate(evaluator_deriv[i],names.size(),&names[0],&values[0]));
+ if(use_lepton) {
+ for(unsigned i=0; i<getNumberOfArguments(); i++) {
+ try {
+ static_cast<lepton::CompiledExpression*>(evaluator)->getVariableReference(var[i])=getArgument(i);
+ } catch(PLMD::lepton::Exception& exc) {
+// this is necessary since in some cases lepton things a variable is not present even though it is present
+// e.g. func=0*x
+ }
+ }
+ setValue(static_cast<lepton::CompiledExpression*>(evaluator)->evaluate());
+ for(unsigned i=0; i<getNumberOfArguments(); i++) {
+ for(unsigned j=0; j<getNumberOfArguments(); j++) {
+ try {
+ static_cast<lepton::CompiledExpression*>(evaluator_deriv[i])->getVariableReference(var[j])=getArgument(j);
+ } catch(PLMD::lepton::Exception& exc) {
+// this is necessary since in some cases lepton things a variable is not present even though it is present
+// e.g. func=0*x
+ }
+ }
+ setDerivative(i,static_cast<lepton::CompiledExpression*>(evaluator_deriv[i])->evaluate());
+ }
+ } else {
+#ifdef __PLUMED_HAS_MATHEVAL
+ for(unsigned i=0; i<getNumberOfArguments(); i++) values[i]=getArgument(i);
+ for(unsigned i=0; i<getNumberOfArguments(); i++) names[i]=const_cast<char*>(var[i].c_str());
+ setValue(evaluator_evaluate(evaluator,names.size(),&names[0],&values[0]));
+ for(unsigned i=0; i<getNumberOfArguments(); i++) {
+ setDerivative(i,evaluator_evaluate(evaluator_deriv[i],names.size(),&names[0],&values[0]));
+ }
+#else
+ error("MATHEVAL not available, please export PLUMED_USE_LEPTON=yes");
+#endif
}
}
Matheval::~Matheval() {
- evaluator_destroy(evaluator);
- for(unsigned i=0; i<evaluator_deriv.size(); i++)evaluator_destroy(evaluator_deriv[i]);
-}
-
+ if(use_lepton) {
+ for(unsigned i=0; i<evaluator_deriv.size(); i++) {
+ delete static_cast<lepton::CompiledExpression*>(evaluator_deriv[i]);
+ }
+ delete static_cast<lepton::CompiledExpression*>(evaluator);
+ } else {
+#ifdef __PLUMED_HAS_MATHEVAL
+ evaluator_destroy(evaluator);
+ for(unsigned i=0; i<evaluator_deriv.size(); i++)evaluator_destroy(evaluator_deriv[i]);
+#else
+ error("MATHEVAL not available, please export PLUMED_USE_LEPTON=yes");
#endif
+ }
+}
}
}