From 3ea42c64b03bfe400d31ad11955b4928eae5e2e6 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 20 Jun 2017 08:07:49 +0200
Subject: [PATCH] constants
---
src/function/Matheval.cpp | 26 +++++++++++++++++++++-----
1 file changed, 21 insertions(+), 5 deletions(-)
diff --git a/src/function/Matheval.cpp b/src/function/Matheval.cpp
index af7417540..eea59315d 100644
--- a/src/function/Matheval.cpp
+++ b/src/function/Matheval.cpp
@@ -33,6 +33,22 @@ using namespace std;
namespace PLMD {
namespace function {
+static std::map<string, double> leptonConstants={
+ {"e", std::exp(1.0)},
+ {"log2e", 1.0/std::log(2.0)},
+ {"log10e", 1.0/std::log(10.0)},
+ {"ln2", std::log(2.0)},
+ {"ln10", std::log(10.0)},
+ {"pi", pi},
+ {"pi_2", pi*0.5},
+ {"pi_4", pi*0.25},
+// {"1_pi", 1.0/pi},
+// {"2_pi", 2.0/pi},
+// {"2_sqrtpi", 2.0/std::sqrt(pi)},
+ {"sqrt2", std::sqrt(2.0)},
+ {"sqrt1_2", std::sqrt(0.5)}
+};
+
//+PLUMEDOC FUNCTION MATHEVAL
/*
@@ -219,9 +235,9 @@ Matheval::Matheval(const ActionOptions&ao):
checkRead();
if(use_lepton) {
- func=func+" ; pi=3.14159265358979";
+ func=func;
log<<" WARNING: you are using lepton as a replacement for libmatheval\n";
- evaluator=new lepton::CompiledExpression(lepton::Parser::parse(func).optimize().createCompiledExpression());
+ evaluator=new lepton::CompiledExpression(lepton::Parser::parse(func).optimize(leptonConstants).createCompiledExpression());
} else {
#ifdef __PLUMED_HAS_MATHEVAL
evaluator=evaluator_create(const_cast<char*>(func.c_str()));
@@ -235,7 +251,7 @@ Matheval::Matheval(const ActionOptions&ao):
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());
+ lepton::CompiledExpression(lepton::Parser::parse(func).differentiate(var[i]).optimize(leptonConstants).createCompiledExpression());
} else {
#ifdef __PLUMED_HAS_MATHEVAL
char **check_names;
@@ -266,9 +282,9 @@ Matheval::Matheval(const ActionOptions&ao):
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()<<"\n";
+ 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()<<"\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));
--
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