diff --git a/regtest/basic/rt-lepton/colvar.reference b/regtest/basic/rt-lepton/colvar.reference index 2b609e1aa405117b4481f871396131d75cb37222..a53fdd4a2da618c2c88e7bb298e44ed97776f382 100644 --- a/regtest/basic/rt-lepton/colvar.reference +++ b/regtest/basic/rt-lepton/colvar.reference @@ -1,4 +1,102 @@ -#! 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2.150000 18.490000 2.073644 7.018282 5.742695 4.734294 4.993147 6.602585 5.870796 5.085398 5.714214 73.699794 1.458615 2.073644 -0.916166 -0.400799 2.285848 0.437474 -2.495015 -1.091505 nan nan 0.821527 36.843113 36.856681 0.999632 2.800000 1.000000 0.000000 0.000000 1.000000 + 94.000000 4.400000 4.400000 7.541593 8.800000 2.200000 19.360000 2.097618 7.118282 5.842695 4.834294 5.093147 6.702585 5.970796 5.185398 5.814214 81.450869 1.481605 2.097618 -0.951602 -0.307333 3.096324 0.322964 -3.253801 -1.050859 nan nan 0.832981 40.719296 40.731573 0.999699 2.900000 1.000000 0.000000 0.000000 1.000000 + 95.000000 4.500000 4.500000 7.641593 9.000000 2.250000 20.250000 2.121320 7.218282 5.942695 4.934294 5.193147 6.802585 6.070796 5.285398 5.914214 90.017131 1.504077 2.121320 -0.977530 -0.210796 4.637332 0.215641 -4.743928 -1.022986 nan nan 0.844154 45.003011 45.014120 0.999753 3.000000 1.000000 0.000000 0.000000 1.000000 + 96.000000 4.600000 4.600000 7.741593 9.200000 2.300000 21.160000 2.144761 7.318282 6.042695 5.034294 5.293147 6.902585 6.170796 5.385398 6.014214 99.484316 1.526056 2.144761 -0.993691 -0.112153 8.860175 0.112865 -8.916429 -1.006349 nan nan 0.855053 49.737132 49.747184 0.999798 3.100000 1.000000 0.000000 0.000000 1.000000 + 97.000000 4.700000 4.700000 7.841593 9.400000 2.350000 22.090000 2.167948 7.418282 6.142695 5.134294 5.393147 7.002585 6.270796 5.485398 6.114214 109.947172 1.547563 2.167948 -0.999923 -0.012389 80.712763 0.012390 -80.718958 -1.000077 nan nan 0.865685 54.969039 54.978134 0.999835 3.200000 1.000000 0.000000 0.000000 1.000000 + 98.000000 4.800000 4.800000 7.941593 9.600000 2.400000 23.040000 2.190890 7.518282 6.242695 5.234294 5.493147 7.102585 6.370796 5.585398 6.214214 121.510418 1.568616 2.190890 -0.996165 0.087499 -11.384871 -0.087836 11.428704 -1.003850 nan nan 0.876058 60.751094 60.759324 0.999865 3.300000 1.000000 0.000000 0.000000 1.000000 + 99.000000 4.900000 4.900000 8.041593 9.800000 2.450000 24.010000 2.213594 7.618282 6.342695 5.334294 5.593147 7.202585 6.470796 5.685398 6.314214 134.289780 1.589235 2.213594 -0.982453 0.186512 -5.267493 -0.189844 5.361575 -1.017861 nan nan 0.886179 67.141167 67.148613 0.999889 3.400000 1.000000 0.000000 0.000000 1.000000 + 100.000000 5.000000 5.000000 8.141593 10.000000 2.500000 25.000000 2.236068 7.718282 6.442695 5.434294 5.693147 7.302585 6.570796 5.785398 6.414214 148.413159 1.609438 2.236068 -0.958924 0.283662 -3.380515 -0.295813 3.525320 -1.042835 nan nan 0.896055 74.203211 74.209949 0.999909 3.500000 1.000000 0.000000 0.000000 1.000000 diff --git a/regtest/basic/rt-lepton/config b/regtest/basic/rt-lepton/config index 61d428ebb75752dcbfb868a502eebf7fde7abbf2..b9aa7e9be6fde2e11fd8f701b4c6296b6a6572cf 100644 --- a/regtest/basic/rt-lepton/config +++ b/regtest/basic/rt-lepton/config @@ -1,3 +1,13 @@ type=driver # this is to test a different name arg="--plumed plumed.dat --ixyz traj.xyz --dump-forces forces --dump-forces-fmt=%10.6f" + +function plumed_regtest_before(){ +awk 'BEGIN{ + for(i=-50;i<=50;i++) { + print "1" + print "0 0 0" + print "X 0 0",i*0.1 + } +}' > traj.xyz +} diff --git a/regtest/basic/rt-lepton/der.reference b/regtest/basic/rt-lepton/der.reference index 2f81032b9127f95c21de8ade1ace1346b29781f8..7258c1e50050847b22ad1b7794330a1d072e0bfe 100644 --- a/regtest/basic/rt-lepton/der.reference +++ b/regtest/basic/rt-lepton/der.reference @@ -1,4 +1,102 @@ -#! FIELDS time parameter f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f46 - 0.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 2.0000000000 0.5000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 2.7182818285 1.0000000000 0.5000000000 0.5403023059 -0.8414709848 3.4255188208 -1.4122829274 2.8824746956 -0.7630597222 0.2581988897 -0.2581988897 0.2352941176 1.5430806348 1.1752011936 0.4199743416 -1.0000000000 0.0000000000 0.0000000000 0.4151074974 - 1.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 3.0000000000 0.4082482905 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 4.4816890703 0.6666666667 0.4082482905 0.0707372017 -0.9974949866 199.8500445265 -1.0050289151 199.3494174878 -0.0710929331 0.2696799450 -0.2696799450 0.2191780822 2.3524096152 2.1292794551 0.1807066389 1.0000000000 0.0000000000 0.0000000000 0.1189302892 - 2.000000 0 1.0000000000 1.0000000000 2.0000000000 0.5000000000 4.0000000000 0.3535533906 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 7.3890560989 0.5000000000 0.3535533906 -0.4161468365 -0.9092974268 5.7743992040 -1.2094504371 5.2506463377 0.5033089733 0.2886751346 -0.2886751346 0.2000000000 3.7621956911 3.6268604078 0.0706508249 1.0000000000 0.0000000000 0.0000000000 0.0206669854 +#! FIELDS time parameter f0 f1 f2 f3 f4 f5 f6 f7 f8 f9 f10 f11 f12 f13 f14 f15 f16 f17 f18 f19 f20 f21 f22 f23 f24 f25 f26 f30 f31 f32 f42 f43 f44 f45 f46 + 0.000000 0 1.0000000000 1.0000000000 1.0000000000 2.0000000000 0.5000000000 -10.0000000000 nan 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.0067379470 -0.2000000000 nan 0.2836621855 -0.9589242747 12.4278817075 -1.0875052810 11.9173974519 -0.3084841247 nan nan 0.0975609756 74.2099485248 -74.2032105778 0.0001815832 -1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 + 1.000000 0 1.0000000000 1.0000000000 1.0000000000 2.0000000000 0.5000000000 -9.8000000000 nan 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 1.0000000000 0.0074465831 -0.2040816327 nan 0.1865123694 -0.9824526126 28.7464831985 -1.0360406035 28.2420575222 -0.1932343878 nan nan 0.0999750062 67.1486131340 -67.1411665509 0.0002217818 -1.0000000000 0.0000000000 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-1.0875052810 -11.9173974519 -0.3084841247 nan nan 0.0975609756 74.2099485248 74.2032105778 0.0001815832 1.0000000000 0.0000000000 0.0000000000 0.0000000000 0.0000000000 diff --git a/regtest/basic/rt-lepton/plumed.dat b/regtest/basic/rt-lepton/plumed.dat index bde3c8e67573d8a0c6ac914a731876fb8081f4bb..3de650bd6e617b7cb8f4af4fc447888f6fbf20af 100644 --- a/regtest/basic/rt-lepton/plumed.dat +++ b/regtest/basic/rt-lepton/plumed.dat @@ -1,7 +1,10 @@ -a: DISTANCE ATOMS=1,2 +aa: POSITION ATOM=1 +a: COMBINE ARG=aa.z PERIODIC=NO # commented functions are not implemented in lepton +f0: MATHEVAL ARG=a FUNC=x PERIODIC=NO +# Not available in libmatheval, should be commented out for comparisons: f1: MATHEVAL ARG=a FUNC={x+sin+sin(0); sin=0} PERIODIC=NO f2: MATHEVAL ARG=a FUNC=x+pi PERIODIC=NO f3: MATHEVAL ARG=a FUNC=x*2 PERIODIC=NO @@ -46,7 +49,7 @@ f32: MATHEVAL ARG=a FUNC=tanh(x) PERIODIC=NO f42: MATHEVAL ARG=a FUNC=abs(x-1.5) PERIODIC=NO f43: MATHEVAL ARG=a FUNC=step(x) PERIODIC=NO f44: MATHEVAL ARG=a FUNC=delta(x) PERIODIC=NO -# f45: MATHEVAL ARG=a FUNC=nandelta(x) PERIODIC=NO +f45: MATHEVAL ARG=a FUNC=nandelta(x) PERIODIC=NO f46: MATHEVAL ARG=a FUNC=erf(x) PERIODIC=NO c1: CONSTANT VALUE=pi # this uses the ad hoc plumed implementation (no lepton) diff --git a/regtest/basic/rt-lepton/traj.xyz b/regtest/basic/rt-lepton/traj.xyz deleted file mode 100644 index c910ae5c6fda2241cfe5be857f9b8493db430ed3..0000000000000000000000000000000000000000 --- a/regtest/basic/rt-lepton/traj.xyz +++ /dev/null @@ -1,12 +0,0 @@ -2 -0 0 0 -X 0 0 0 -X 0 0 1 -2 -0 0 0 -X 0 0 0 -X 0 0 1.5 -2 -0 0 0 -X 0 0 0 -X 0 0 2 diff --git a/src/lepton/CompiledExpression.cpp b/src/lepton/CompiledExpression.cpp index 25d408abe50ba9f24c9f2c4b8b7d2fb4b06cda6d..6a173e4136a04451d821e3f92f44a939fbcd9ecb 100644 --- a/src/lepton/CompiledExpression.cpp +++ b/src/lepton/CompiledExpression.cpp @@ -284,7 +284,7 @@ void CompiledExpression::generateJitCode() { else if (op.getId() == Operation::STEP) value = 1.0; else if (op.getId() == Operation::DELTA) - value = 1.0; + value = 1.0/0.0; else continue; diff --git a/src/lepton/Operation.cpp b/src/lepton/Operation.cpp index 0d47f0627f854d5ce6937322d7f384a5127a2f3f..b355c56625826c38c101d16c72f697e9dac9e15f 100644 --- a/src/lepton/Operation.cpp +++ b/src/lepton/Operation.cpp @@ -283,11 +283,15 @@ ExpressionTreeNode Operation::Erfc::differentiate(const std::vector<ExpressionTr } ExpressionTreeNode Operation::Step::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const { - return ExpressionTreeNode(new Operation::Constant(0.0)); + return ExpressionTreeNode(new Operation::Delta(),children[0]); } ExpressionTreeNode Operation::Delta::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const { - return ExpressionTreeNode(new Operation::Constant(0.0)); + return ExpressionTreeNode(new Operation::Nandelta(), children[0]); +} + +ExpressionTreeNode Operation::Nandelta::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const { + return ExpressionTreeNode(new Operation::Nandelta(), children[0]); } ExpressionTreeNode Operation::Square::differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const { diff --git a/src/lepton/Operation.h b/src/lepton/Operation.h index 4f58f79d72427356f4181cbce0569634e522aefa..a1faab983475502217a8424371bc4ec903219611 100644 --- a/src/lepton/Operation.h +++ b/src/lepton/Operation.h @@ -96,7 +96,7 @@ public: * can be used when processing or analyzing parsed expressions. */ enum Id {CONSTANT, VARIABLE, CUSTOM, ADD, SUBTRACT, MULTIPLY, DIVIDE, POWER, NEGATE, SQRT, EXP, LOG, - SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, SQUARE, CUBE, RECIPROCAL, + SIN, COS, SEC, CSC, TAN, COT, ASIN, ACOS, ATAN, SINH, COSH, TANH, ERF, ERFC, STEP, DELTA, NANDELTA, SQUARE, CUBE, RECIPROCAL, ADD_CONSTANT, MULTIPLY_CONSTANT, POWER_CONSTANT, MIN, MAX, ABS, FLOOR, CEIL, SELECT}; /** * Get the name of this Operation. @@ -177,6 +177,7 @@ public: class Erfc; class Step; class Delta; + class Nandelta; class Square; class Cube; class Reciprocal; @@ -862,7 +863,29 @@ public: return new Delta(); } double evaluate(double* args, const std::map<std::string, double>& variables) const { - return (args[0] == 0.0 ? 1.0 : 0.0); + return (args[0] == 0.0 ? 1.0/0.0 : 0.0); + } + ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const; +}; + +class LEPTON_EXPORT Operation::Nandelta : public Operation { +public: + Nandelta() { + } + std::string getName() const { + return "nandelta"; + } + Id getId() const { + return NANDELTA; + } + int getNumArguments() const { + return 1; + } + Operation* clone() const { + return new Nandelta(); + } + double evaluate(double* args, const std::map<std::string, double>& variables) const { + return (args[0] == 0.0 ? std::numeric_limits<double>::quiet_NaN() : 0.0); } ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const; }; diff --git a/src/lepton/Parser.cpp b/src/lepton/Parser.cpp index 240b8857bb165532a25ffbe3d5b5c5eb5c357537..72e8a54c711bdeb3c47a6ec4747a0e38049b0a57 100644 --- a/src/lepton/Parser.cpp +++ b/src/lepton/Parser.cpp @@ -376,6 +376,7 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin { "erfc" , Operation::ERFC }, { "step" , Operation::STEP }, { "delta" , Operation::DELTA }, + { "nandelta" , Operation::NANDELTA }, { "square" , Operation::SQUARE }, { "cube", Operation::CUBE }, { "recip" , Operation::RECIPROCAL }, @@ -438,6 +439,8 @@ Operation* Parser::getFunctionOperation(const std::string& name, const map<strin return new Operation::Step(); case Operation::DELTA: return new Operation::Delta(); + case Operation::NANDELTA: + return new Operation::Nandelta(); case Operation::SQUARE: return new Operation::Square(); case Operation::CUBE: