diff --git a/regtest/ves/rt-bf-chebyshev/plumed.dat b/regtest/ves/rt-bf-chebyshev/plumed.dat index 2d20da530921198eb76c53cce4e0b64cd6643b3c..603b5a27b5c073f084095ea7d3267980993a9915 100644 --- a/regtest/ves/rt-bf-chebyshev/plumed.dat +++ b/regtest/ves/rt-bf-chebyshev/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-cosine/plumed.dat b/regtest/ves/rt-bf-cosine/plumed.dat index 73531cb29275dc40edff0b99f9ce5ebb7cd9b267..6062c3bfdd0fe58f5919cfa5bca7bd9b60cf3145 100644 --- a/regtest/ves/rt-bf-cosine/plumed.dat +++ b/regtest/ves/rt-bf-cosine/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-custom-legendre/plumed.dat b/regtest/ves/rt-bf-custom-legendre/plumed.dat index 7c785eff99adb5f62a5d2634a65ff6b6a4731192..dc1ad413d34ed346390679778708bc9ce486b627 100644 --- a/regtest/ves/rt-bf-custom-legendre/plumed.dat +++ b/regtest/ves/rt-bf-custom-legendre/plumed.dat @@ -41,7 +41,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-custom-transform/plumed.dat b/regtest/ves/rt-bf-custom-transform/plumed.dat index 7bd06d28c3c85de04e0c37cc23265dcd250ef124..e9d488ed1d7d7e05d05fea23e414ecb4eabd8b7c 100644 --- a/regtest/ves/rt-bf-custom-transform/plumed.dat +++ b/regtest/ves/rt-bf-custom-transform/plumed.dat @@ -34,7 +34,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-custom/plumed.dat b/regtest/ves/rt-bf-custom/plumed.dat index caed4edcd4a79968e67c732fa94767e75522c5da..1a64bba555735ca9b15f1391ac10fd53e5093f77 100644 --- a/regtest/ves/rt-bf-custom/plumed.dat +++ b/regtest/ves/rt-bf-custom/plumed.dat @@ -39,7 +39,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-fourier/plumed.dat b/regtest/ves/rt-bf-fourier/plumed.dat index 93b3b6bc11134c1276a9949be23fab018ffb204a..6732fa4d1707d5dc2796dbd1bfee012793fec1a7 100644 --- a/regtest/ves/rt-bf-fourier/plumed.dat +++ b/regtest/ves/rt-bf-fourier/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-legendre-scaled/plumed.dat b/regtest/ves/rt-bf-legendre-scaled/plumed.dat index c318cdc2b09e0f63d2e0f5e83e85fb876ed7ffce..c2d3929e8d55ac5e77149bfc0aeb80650fa56a13 100644 --- a/regtest/ves/rt-bf-legendre-scaled/plumed.dat +++ b/regtest/ves/rt-bf-legendre-scaled/plumed.dat @@ -36,7 +36,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-legendre/plumed.dat b/regtest/ves/rt-bf-legendre/plumed.dat index 95b7f5b2c5b2d54dc3ad2bc2702056eb2158cde6..cf5084bf881dfc41ee815c60ac10f20aa5c8c6a5 100644 --- a/regtest/ves/rt-bf-legendre/plumed.dat +++ b/regtest/ves/rt-bf-legendre/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-powers/plumed.dat b/regtest/ves/rt-bf-powers/plumed.dat index 5348f7641f9da0ec91de2afd958fe7c2f27855ca..b3a0d745e60d8f929bd08f116fada060724364e1 100644 --- a/regtest/ves/rt-bf-powers/plumed.dat +++ b/regtest/ves/rt-bf-powers/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/regtest/ves/rt-bf-sine/plumed.dat b/regtest/ves/rt-bf-sine/plumed.dat index 6725e5d29142cb41ec5761bd388b3b2831c589c6..b41b2de68dbf546602cffc3635e8ddb31246a523 100644 --- a/regtest/ves/rt-bf-sine/plumed.dat +++ b/regtest/ves/rt-bf-sine/plumed.dat @@ -35,7 +35,7 @@ VES_OUTPUT_BASISFUNCTIONS ... FILE_VALUES=/dev/null FILE_DERIVS=bf.derivs-numerical.data FILE_TARGETDIST_AVERAGES=/dev/null - NUMERICAL_DERIVATIES + NUMERICAL_DERIVATIVES ... VES_OUTPUT_BASISFUNCTIONS VES_OUTPUT_BASISFUNCTIONS ... diff --git a/src/ves/BasisFunctions.h b/src/ves/BasisFunctions.h index 0555a39178147ce84c573174aeb56f1546792d51..ff6a83151d3051deb3457b3198d9538f5dc94a04 100644 --- a/src/ves/BasisFunctions.h +++ b/src/ves/BasisFunctions.h @@ -183,7 +183,7 @@ public: double getValue(const double, const unsigned int, double&, bool&) const; // calcuate the values for all basis functions virtual void getAllValues(const double, double&, bool&, std::vector<double>&, std::vector<double>&) const = 0; - //virtual void get2ndDerivaties(const double, std::vector<double>&)=0; + //virtual void get2ndDerivatives(const double, std::vector<double>&)=0; void printInfo() const; // void getMultipleValue(const std::vector<double>&, std::vector<double>&, std::vector<std::vector<double> >&, std::vector<std::vector<double> >&, const bool numerical_deriv=false) const; diff --git a/src/ves/OutputBasisFunctions.cpp b/src/ves/OutputBasisFunctions.cpp index 700d236655ddbec33d3e94060e1b5a36f2394af5..03eb91c4789d66ccaf5657e92134841fc5d738ae 100644 --- a/src/ves/OutputBasisFunctions.cpp +++ b/src/ves/OutputBasisFunctions.cpp @@ -109,7 +109,7 @@ void OutputBasisFunctions::registerKeywords(Keywords& keys) { keys.add("optional","FILE_TARGETDIST","filename of the files on which the target distributions are written. By default it is BF_LABEL.targetdist-#.data."); keys.add("numbered","TARGET_DISTRIBUTION","the target distribution to be used."); keys.addFlag("IGNORE_PERIODICITY",false,"if the periodicity of the basis functions should be ignored."); - keys.addFlag("NUMERICAL_DERIVATIES",false,"if the derivatives of the basis functions should be calculated numerically."); + keys.addFlag("NUMERICAL_DERIVATIVES",false,"if the derivatives of the basis functions should be calculated numerically."); } OutputBasisFunctions::OutputBasisFunctions(const ActionOptions&ao): @@ -150,7 +150,7 @@ OutputBasisFunctions::OutputBasisFunctions(const ActionOptions&ao): parseFlag("IGNORE_PERIODICITY",ignore_periodicity); bool numerical_deriv = false; - parseFlag("NUMERICAL_DERIVATIES",numerical_deriv); + parseFlag("NUMERICAL_DERIVATIVES",numerical_deriv); std::vector<TargetDistribution*> targetdist_pntrs; targetdist_pntrs.push_back(NULL);