From b5531ffa53df199898c00f5e9661884e8a07c7a9 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 20 Jun 2017 08:07:52 +0200
Subject: [PATCH] cleanup MATHEVAL
---
src/function/Matheval.cpp | 71 +++++++++++++++++----------------------
1 file changed, 30 insertions(+), 41 deletions(-)
diff --git a/src/function/Matheval.cpp b/src/function/Matheval.cpp
index eea59315d..8a7fd382a 100644
--- a/src/function/Matheval.cpp
+++ b/src/function/Matheval.cpp
@@ -189,6 +189,8 @@ class Matheval :
public Function
{
const bool use_lepton;
+ lepton::CompiledExpression expression;
+ std::vector<lepton::CompiledExpression> expression_deriv;
void* evaluator;
vector<void*> evaluator_deriv;
vector<string> var;
@@ -215,7 +217,9 @@ Matheval::Matheval(const ActionOptions&ao):
Action(ao),
Function(ao),
use_lepton(std::getenv("PLUMED_USE_LEPTON")),
- evaluator_deriv(getNumberOfArguments()),
+ expression_deriv(getNumberOfArguments()),
+ evaluator(NULL),
+ evaluator_deriv(getNumberOfArguments(),NULL),
values(getNumberOfArguments()),
names(getNumberOfArguments())
{
@@ -234,26 +238,31 @@ Matheval::Matheval(const ActionOptions&ao):
addValueWithDerivatives();
checkRead();
+ 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");
+
if(use_lepton) {
- func=func;
log<<" WARNING: you are using lepton as a replacement for libmatheval\n";
- evaluator=new lepton::CompiledExpression(lepton::Parser::parse(func).optimize(leptonConstants).createCompiledExpression());
+ lepton::ParsedExpression pe=lepton::Parser::parse(func).optimize(leptonConstants);
+ log<<" function as parsed by lepton: "<<pe<<"\n";
+ expression=pe.createCompiledExpression();
+ for(auto &p: expression.getVariables()) {
+ if(std::find(var.begin(),var.end(),p)==var.end()) {
+ error("variable " + p + " is not defined");
+ }
+ }
+ log<<" derivatives as computed by lepton:\n";
+ for(unsigned i=0; i<getNumberOfArguments(); i++) {
+ lepton::ParsedExpression pe=lepton::Parser::parse(func).differentiate(var[i]).optimize(leptonConstants);
+ log<<" "<<pe<<"\n";
+ expression_deriv[i]=pe.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);
-
- if(use_lepton) {
- for(unsigned i=0; i<getNumberOfArguments(); i++)
- evaluator_deriv[i]=new
- lepton::CompiledExpression(lepton::Parser::parse(func).differentiate(var[i]).optimize(leptonConstants).createCompiledExpression());
- } else {
-#ifdef __PLUMED_HAS_MATHEVAL
+ 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);
@@ -272,21 +281,6 @@ Matheval::Matheval(const ActionOptions&ao):
}
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
- }
-
- 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");
- if(use_lepton) {
- log<<" function as parsed by lepton: "<<lepton::Parser::parse(func).optimize(leptonConstants)<<"\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(leptonConstants)<<"\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]));
@@ -300,23 +294,23 @@ void Matheval::calculate() {
if(use_lepton) {
for(unsigned i=0; i<getNumberOfArguments(); i++) {
try {
- static_cast<lepton::CompiledExpression*>(evaluator)->getVariableReference(var[i])=getArgument(i);
+ expression.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());
+ setValue(expression.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);
+ expression_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());
+ setDerivative(i,expression_deriv[i].evaluate());
}
} else {
#ifdef __PLUMED_HAS_MATHEVAL
@@ -333,12 +327,7 @@ void Matheval::calculate() {
}
Matheval::~Matheval() {
- 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 {
+ if(evaluator){
#ifdef __PLUMED_HAS_MATHEVAL
evaluator_destroy(evaluator);
for(unsigned i=0; i<evaluator_deriv.size(); i++)evaluator_destroy(evaluator_deriv[i]);
--
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