remove lmp/LMP_ prefix from Lepton namespace and files to share it with colvars

cmake/Modules/Packages/COLVARS.cmake

@@ -8,13 +8,9 @@ option(COLVARS_DEBUG "Debugging messages for Colvars (quite verbose)" OFF)
 option(COLVARS_LEPTON "Build and link the Lepton library" ON)
 
 if(COLVARS_LEPTON)
-  set(LEPTON_DIR ${LAMMPS_LIB_SOURCE_DIR}/colvars/lepton)
+  if(NOT LEPTON_SOURCE_DIR)
-  file(GLOB LEPTON_SOURCES ${LEPTON_DIR}/src/[^.]*.cpp)
+    include(Packages/LEPTON)
-  add_library(lepton STATIC ${LEPTON_SOURCES})
+  endif()
-  # Change the define below to LEPTON_BUILDING_SHARED_LIBRARY when linking Lepton as a DLL with MSVC
-  target_compile_definitions(lepton PRIVATE -DLEPTON_BUILDING_STATIC_LIBRARY)
-  set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE})
-  target_include_directories(lepton PRIVATE ${LEPTON_DIR}/include)
 endif()
 
 add_library(colvars STATIC ${COLVARS_SOURCES})
@@ -35,9 +31,6 @@ if(COLVARS_DEBUG)
 endif()
 
 if(COLVARS_LEPTON)
-  target_link_libraries(lammps PRIVATE lepton)
   target_compile_definitions(colvars PRIVATE -DLEPTON)
-  # Disable the line below when linking Lepton as a DLL with MSVC
+  target_link_libraries(colvars PRIVATE lepton)
-  target_compile_definitions(colvars PRIVATE -DLEPTON_USE_STATIC_LIBRARIES)
-  target_include_directories(colvars PUBLIC ${LEPTON_DIR}/include)
 endif()

cmake/Modules/Packages/LEPTON.cmake

@@ -1,3 +1,7 @@
+# avoid including this file twice
+if(LEPTON_SOURCE_DIR)
+   return()
+endif()
 set(LEPTON_SOURCE_DIR ${LAMMPS_LIB_SOURCE_DIR}/lepton)
 
 file(GLOB LEPTON_SOURCES ${LEPTON_SOURCE_DIR}/src/[^.]*.cpp)
@@ -14,18 +18,18 @@ if(LEPTON_ENABLE_JIT)
   file(GLOB ASMJIT_SOURCES ${LEPTON_SOURCE_DIR}/asmjit/*/[^.]*.cpp)
 endif()
 
-add_library(lmplepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES})
+add_library(lepton STATIC ${LEPTON_SOURCES} ${ASMJIT_SOURCES})
-set_target_properties(lmplepton PROPERTIES OUTPUT_NAME lammps_lmplepton${LAMMPS_MACHINE})
+set_target_properties(lepton PROPERTIES OUTPUT_NAME lammps_lepton${LAMMPS_MACHINE})
-target_compile_definitions(lmplepton PUBLIC LEPTON_BUILDING_STATIC_LIBRARY=1)
+target_compile_definitions(lepton PUBLIC LEPTON_BUILDING_STATIC_LIBRARY=1)
-target_include_directories(lmplepton PUBLIC ${LEPTON_SOURCE_DIR}/include)
+target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR}/include)
 if(CMAKE_SYSTEM_NAME STREQUAL "Linux")
   find_library(LIB_RT rt QUIET)
-  target_link_libraries(lmplepton PUBLIC ${LIB_RT})
+  target_link_libraries(lepton PUBLIC ${LIB_RT})
 endif()
 
 if(LEPTON_ENABLE_JIT)
-  target_compile_definitions(lmplepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1")
+  target_compile_definitions(lepton PUBLIC "LEPTON_USE_JIT=1;ASMJIT_BUILD_X86=1;ASMJIT_STATIC=1;ASMJIT_BUILD_RELEASE=1")
-  target_include_directories(lmplepton PUBLIC ${LEPTON_SOURCE_DIR})
+  target_include_directories(lepton PUBLIC ${LEPTON_SOURCE_DIR})
 endif()
 
-target_link_libraries(lammps PRIVATE lmplepton)
+target_link_libraries(lammps PRIVATE lepton)

lib/lepton/Common.mk

@@ -89,7 +89,7 @@ EXTRAMAKE=Makefile.lammps.empty
 INC=-I include
 DEF=-DLEPTON_BUILDING_STATIC_LIBRARY=1
 
-LIB=liblmplepton.a
+LIB=liblepton.a
 
 ifeq ($(ENABLE_JIT),1)
 OBJ += $(JITOBJ)

lib/lepton/Install.py

@@ -51,7 +51,7 @@ if not os.path.exists("Makefile.%s" % machine):
 # make the library with parallel make
 n_cpus = get_cpus()
 
-print("Building liblmp%s.a ..." % lib)
+print("Building lib%s.a ..." % lib)
 cmd = "make -f Makefile.%s clean; make -f Makefile.%s -j%d" % (machine, machine, n_cpus)
 try:
   txt = subprocess.check_output(cmd, shell=True, stderr=subprocess.STDOUT)
@@ -60,10 +60,10 @@ except subprocess.CalledProcessError as e:
   print("Make failed with:\n %s" % e.output.decode('UTF-8'))
   sys.exit(1)
 
-if os.path.exists("liblmp%s.a" % lib):
+if os.path.exists("lib%s.a" % lib):
   print("Build was successful")
 else:
-  sys.exit("Build of lib/%s/liblmp%s.a was NOT successful" % (lib, lib))
+  sys.exit("Build of lib/%s/lib%s.a was NOT successful" % (lib, lib))
 
 if not os.path.exists("Makefile.lammps"):
   print("WARNING: lib/%s/Makefile.lammps was NOT created" % lib)

lib/lepton/include/lepton/CompiledExpression.h

@@ -47,7 +47,7 @@
 #endif
 #endif
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class Operation;
 class ParsedExpression;
@@ -119,6 +119,6 @@ private:
 #endif
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_COMPILED_EXPRESSION_H_*/

lib/lepton/include/lepton/CompiledVectorExpression.h

@@ -48,7 +48,7 @@
 #endif
 #endif
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class Operation;
 class ParsedExpression;
@@ -140,6 +140,6 @@ private:
 #endif
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_VECTOR_EXPRESSION_H_*/

lib/lepton/include/lepton/CustomFunction.h

@@ -34,7 +34,7 @@
 
 #include "windowsIncludes.h"
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 /**
  * This class is the interface for defining your own function that may be included in expressions.
@@ -104,6 +104,6 @@ private:
     int numArgs;
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_CUSTOM_FUNCTION_H_*/

lib/lepton/include/lepton/Exception.h

@@ -35,7 +35,7 @@
 #include <exception>
 #include <string>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 /**
  * This class is used for all exceptions thrown by Lepton.
@@ -54,6 +54,6 @@ private:
     std::string message;
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_EXCEPTION_H_*/

lib/lepton/include/lepton/ExpressionProgram.h

@@ -38,7 +38,7 @@
 #include <string>
 #include <vector>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class ParsedExpression;
 
@@ -98,6 +98,6 @@ private:
     int maxArgs, stackSize;
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_EXPRESSION_PROGRAM_H_*/

lib/lepton/include/lepton/ExpressionTreeNode.h

@@ -36,7 +36,7 @@
 #include <string>
 #include <vector>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class Operation;
 class ParsedExpression;
@@ -106,6 +106,6 @@ private:
     mutable int tag;
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_EXPRESSION_TREE_NODE_H_*/

lib/lepton/include/lepton/Operation.h

@@ -42,7 +42,7 @@
 #include <sstream>
 #include <algorithm>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class ExpressionTreeNode;
 
@@ -1188,6 +1188,6 @@ public:
     ExpressionTreeNode differentiate(const std::vector<ExpressionTreeNode>& children, const std::vector<ExpressionTreeNode>& childDerivs, const std::string& variable) const;
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_OPERATION_H_*/

lib/lepton/include/lepton/ParsedExpression.h

@@ -37,7 +37,7 @@
 #include <map>
 #include <string>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class CompiledExpression;
 class ExpressionProgram;
@@ -137,6 +137,6 @@ LEPTON_EXPORT std::ostream& operator<<(std::ostream& out, const ExpressionTreeNo
 
 LEPTON_EXPORT std::ostream& operator<<(std::ostream& out, const ParsedExpression& exp);
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_PARSED_EXPRESSION_H_*/

lib/lepton/include/lepton/Parser.h

@@ -37,7 +37,7 @@
 #include <string>
 #include <vector>
 
-namespace LMP_Lepton {
+namespace Lepton {
 
 class CustomFunction;
 class ExpressionTreeNode;
@@ -72,6 +72,6 @@ private:
     static Operation* getFunctionOperation(const std::string& name, const std::map<std::string, CustomFunction*>& customFunctions);
 };
 
-} // namespace LMP_Lepton
+} // namespace Lepton
 
 #endif /*LEPTON_PARSER_H_*/

lib/lepton/src/CompiledExpression.cpp

@@ -34,7 +34,7 @@
 #include "lepton/ParsedExpression.h"
 #include <utility>
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 #ifdef LEPTON_USE_JIT
     using namespace asmjit;

lib/lepton/src/CompiledVectorExpression.cpp

@@ -35,7 +35,7 @@
 #include <algorithm>
 #include <utility>
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 #ifdef LEPTON_USE_JIT
 using namespace asmjit;

lib/lepton/src/ExpressionProgram.cpp

@@ -33,7 +33,7 @@
 #include "lepton/Operation.h"
 #include "lepton/ParsedExpression.h"
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 
 ExpressionProgram::ExpressionProgram() : maxArgs(0), stackSize(0) {

lib/lepton/src/ExpressionTreeNode.cpp

@@ -34,7 +34,7 @@
 #include "lepton/Operation.h"
 #include <utility>
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 
 ExpressionTreeNode::ExpressionTreeNode(Operation* operation, const vector<ExpressionTreeNode>& children) : operation(operation), children(children) {

lib/lepton/src/Operation.cpp

@@ -34,7 +34,7 @@
 #include "lepton/ExpressionTreeNode.h"
 #include "MSVC_erfc.h"
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 
 static bool isZero(const ExpressionTreeNode& node) {

lib/lepton/src/ParsedExpression.cpp

@@ -37,7 +37,7 @@
 #include <limits>
 #include <vector>
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 
 ParsedExpression::ParsedExpression() : rootNode(ExpressionTreeNode()) {
@@ -402,7 +402,7 @@ ExpressionTreeNode ParsedExpression::renameNodeVariables(const ExpressionTreeNod
     return ExpressionTreeNode(node.getOperation().clone(), children);
 }
 
-ostream& LMP_Lepton::operator<<(ostream& out, const ExpressionTreeNode& node) {
+ostream& Lepton::operator<<(ostream& out, const ExpressionTreeNode& node) {
     if (node.getOperation().isInfixOperator() && node.getChildren().size() == 2) {
         out << "(" << node.getChildren()[0] << ")" << node.getOperation().getName() << "(" << node.getChildren()[1] << ")";
     }
@@ -424,7 +424,7 @@ ostream& LMP_Lepton::operator<<(ostream& out, const ExpressionTreeNode& node) {
     return out;
 }
 
-ostream& LMP_Lepton::operator<<(ostream& out, const ParsedExpression& exp) {
+ostream& Lepton::operator<<(ostream& out, const ParsedExpression& exp) {
     out << exp.getRootNode();
     return out;
 }

lib/lepton/src/Parser.cpp

@@ -38,7 +38,7 @@
 #include <cctype>
 #include <iostream>
 
-using namespace LMP_Lepton;
+using namespace Lepton;
 using namespace std;
 
 static const string Digits = "0123456789";
@@ -47,7 +47,7 @@ static const bool LeftAssociative[] = {true, true, true, true, false};
 static const int Precedence[] = {0, 0, 1, 1, 3};
 static const Operation::Id OperationId[] = {Operation::ADD, Operation::SUBTRACT, Operation::MULTIPLY, Operation::DIVIDE, Operation::POWER};
 
-class LMP_Lepton::ParseToken {
+class Lepton::ParseToken {
 public:
     enum Type {Number, Operator, Variable, Function, LeftParen, RightParen, Comma, Whitespace};
 

src/LEPTON/Install.sh

@@ -40,7 +40,7 @@ if (test $1 = 1) then
     sed -i -e 's/[^ \t]*lepton[^ \t]* //g' ../Makefile.package
     sed -i -e 's|^PKG_INC =[ \t]*|&-I..\/..\/lib\/lepton\/include -I..\/..\/lib\/lepton |' ../Makefile.package
     sed -i -e 's|^PKG_PATH =[ \t]*|&-L..\/..\/lib\/lepton$(LIBOBJDIR) |' ../Makefile.package
-    sed -i -e 's|^PKG_LIB =[ \t]*|&-llmplepton |' ../Makefile.package
+    sed -i -e 's|^PKG_LIB =[ \t]*|&-llepton |' ../Makefile.package
     sed -i -e 's|^PKG_SYSINC =[ \t]*|&$(lepton_SYSINC) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSLIB =[ \t]*|&$(lepton_SYSLIB) |' ../Makefile.package
     sed -i -e 's|^PKG_SYSPATH =[ \t]*|&$(lepton_SYSPATH) |' ../Makefile.package

src/LEPTON/angle_lepton.cpp

@@ -28,7 +28,7 @@
 
 #include <cmath>
 
-#include "LMP_Lepton.h"
+#include "Lepton.h"
 #include "lepton_utils.h"
 
 using namespace LAMMPS_NS;
@@ -88,10 +88,10 @@ void AngleLepton::compute(int eflag, int vflag)
 
 template <int EVFLAG, int EFLAG, int NEWTON_BOND> void AngleLepton::eval()
 {
-  std::vector<LMP_Lepton::CompiledExpression> angleforce;
+  std::vector<Lepton::CompiledExpression> angleforce;
-  std::vector<LMP_Lepton::CompiledExpression> anglepot;
+  std::vector<Lepton::CompiledExpression> anglepot;
   for (const auto &expr : expressions) {
-    auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+    auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
     angleforce.emplace_back(parsed.differentiate("theta").createCompiledExpression());
     if (EFLAG) anglepot.emplace_back(parsed.createCompiledExpression());
   }
@@ -221,7 +221,7 @@ void AngleLepton::coeff(int narg, char **arg)
   std::string exp_one = LeptonUtils::condense(arg[2]);
   double offset_one = 0.0;
   try {
-    auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
+    auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
     auto anglepot = parsed.createCompiledExpression();
     auto angleforce = parsed.differentiate("theta").createCompiledExpression();
     anglepot.getVariableReference("theta") = 0.0;
@@ -361,7 +361,7 @@ double AngleLepton::single(int type, int i1, int i2, int i3)
 
   double dtheta = acos(c) - theta0[type];
   auto expr = expressions[type2expression[type]];
-  auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+  auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
   auto anglepot = parsed.createCompiledExpression();
   anglepot.getVariableReference("theta") = dtheta;
   return anglepot.evaluate() - offset[type];

src/LEPTON/bond_lepton.cpp

@@ -26,7 +26,7 @@
 
 #include <cmath>
 
-#include "LMP_Lepton.h"
+#include "Lepton.h"
 #include "lepton_utils.h"
 using namespace LAMMPS_NS;
 
@@ -80,11 +80,11 @@ void BondLepton::compute(int eflag, int vflag)
 /* ---------------------------------------------------------------------- */
 template <int EVFLAG, int EFLAG, int NEWTON_BOND> void BondLepton::eval()
 {
-  std::vector<LMP_Lepton::CompiledExpression> bondforce;
+  std::vector<Lepton::CompiledExpression> bondforce;
-  std::vector<LMP_Lepton::CompiledExpression> bondpot;
+  std::vector<Lepton::CompiledExpression> bondpot;
   try {
     for (const auto &expr : expressions) {
-      auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+      auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
       bondforce.emplace_back(parsed.differentiate("r").createCompiledExpression());
       if (EFLAG) bondpot.emplace_back(parsed.createCompiledExpression());
     }
@@ -176,7 +176,7 @@ void BondLepton::coeff(int narg, char **arg)
   std::string exp_one = LeptonUtils::condense(arg[2]);
   double offset_one = 0.0;
   try {
-    auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
+    auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
     auto bondpot = parsed.createCompiledExpression();
     auto bondforce = parsed.differentiate("r").createCompiledExpression();
     bondpot.getVariableReference("r") = 0.0;
@@ -299,7 +299,7 @@ double BondLepton::single(int type, double rsq, int /*i*/, int /*j*/, double &ff
   const double dr = r - r0[type];
 
   auto expr = expressions[type2expression[type]];
-  auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+  auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
   auto bondpot = parsed.createCompiledExpression();
   auto bondforce = parsed.differentiate("r").createCompiledExpression();
   bondforce.getVariableReference("r") = dr;

src/LEPTON/dihedral_lepton.cpp

@@ -30,7 +30,7 @@
 
 #include <cmath>
 
-#include "LMP_Lepton.h"
+#include "Lepton.h"
 #include "lepton_utils.h"
 
 using namespace LAMMPS_NS;
@@ -90,11 +90,11 @@ void DihedralLepton::compute(int eflag, int vflag)
 
 template <int EVFLAG, int EFLAG, int NEWTON_BOND> void DihedralLepton::eval()
 {
-  std::vector<LMP_Lepton::CompiledExpression> dihedralforce;
+  std::vector<Lepton::CompiledExpression> dihedralforce;
-  std::vector<LMP_Lepton::CompiledExpression> dihedralpot;
+  std::vector<Lepton::CompiledExpression> dihedralpot;
   try {
     for (const auto &expr : expressions) {
-      auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+      auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
       dihedralforce.emplace_back(parsed.differentiate("phi").createCompiledExpression());
       if (EFLAG) dihedralpot.emplace_back(parsed.createCompiledExpression());
     }
@@ -359,7 +359,7 @@ void DihedralLepton::coeff(int narg, char **arg)
   // check if the expression can be parsed and evaluated without error
   std::string exp_one = LeptonUtils::condense(arg[1]);
   try {
-    auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
+    auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
     auto dihedralpot = parsed.createCompiledExpression();
     auto dihedralforce = parsed.differentiate("phi").createCompiledExpression();
     dihedralpot.getVariableReference("phi") = 0.0;

src/LEPTON/pair_lepton.cpp

@@ -25,7 +25,7 @@
 #include "neigh_list.h"
 #include "update.h"
 
-#include "LMP_Lepton.h"
+#include "Lepton.h"
 #include "lepton_utils.h"
 #include <cmath>
 
@@ -99,11 +99,11 @@ template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void PairLepton::eval()
   const int *const *const firstneigh = list->firstneigh;
   double fxtmp, fytmp, fztmp;
 
-  std::vector<LMP_Lepton::CompiledExpression> pairforce;
+  std::vector<Lepton::CompiledExpression> pairforce;
-  std::vector<LMP_Lepton::CompiledExpression> pairpot;
+  std::vector<Lepton::CompiledExpression> pairpot;
   try {
     for (const auto &expr : expressions) {
-      auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+      auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
       pairforce.emplace_back(parsed.differentiate("r").createCompiledExpression());
       if (EFLAG) pairpot.emplace_back(parsed.createCompiledExpression());
     }
@@ -215,7 +215,7 @@ void PairLepton::coeff(int narg, char **arg)
   // check if the expression can be parsed and evaluated without error
   auto exp_one = LeptonUtils::condense(arg[2]);
   try {
-    auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
+    auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(exp_one, lmp));
     auto pairforce = parsed.differentiate("r").createCompiledExpression();
     auto pairpot = parsed.createCompiledExpression();
     pairpot.getVariableReference("r") = 1.0;
@@ -258,7 +258,7 @@ double PairLepton::init_one(int i, int j)
   if (offset_flag) {
     try {
       auto expr = LeptonUtils::substitute(expressions[type2expression[i][j]], lmp);
-      auto pairpot = LMP_Lepton::Parser::parse(expr).createCompiledExpression();
+      auto pairpot = Lepton::Parser::parse(expr).createCompiledExpression();
       pairpot.getVariableReference("r") = cut[i][j];
       offset[i][j] = pairpot.evaluate();
     } catch (std::exception &) {
@@ -402,7 +402,7 @@ double PairLepton::single(int /* i */, int /* j */, int itype, int jtype, double
                           double /* factor_coul */, double factor_lj, double &fforce)
 {
   auto expr = expressions[type2expression[itype][jtype]];
-  auto parsed = LMP_Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
+  auto parsed = Lepton::Parser::parse(LeptonUtils::substitute(expr, lmp));
   auto pairpot = parsed.createCompiledExpression();
   auto pairforce = parsed.differentiate("r").createCompiledExpression();