Solvent is now a POD

Roberto Di Remigio · Roberto Di Remigio · commit 0cea5faf765b · 2016-03-03T09:30:02.000+01:00
diff --git a/src/interface/Input.cpp b/src/interface/Input.cpp
@@ -144,13 +144,12 @@ void Input::reader(const std::string & filename)
     } else { // This part must be reviewed!! Some data members are not initialized...
         // Just initialize the solvent object in this class
         hasSolvent_ = true;
-        std::map<std::string, Solvent> solvents = Solvent::initSolventMap();
-        if (solvents.find(name) == solvents.end()) {
+        if (solvents().find(name) == solvents().end()) {
             PCMSOLVER_ERROR("Solvent " + name + " NOT found!");
         } else {
-            solvent_ = solvents[name];
+            solvent_ = solvents()[name];
         }
-        probeRadius_ = solvent_.probeRadius() * angstromToBohr(CODATAyear_);
+        probeRadius_ = solvent_.probeRadius * angstromToBohr(CODATAyear_);
         // Specification of the solvent by name means isotropic PCM
         // We have to initialize the Green's functions data here, Solvent class
         // is an helper class and should not be used in the core classes.
@@ -159,8 +158,8 @@ void Input::reader(const std::string & filename)
         epsilonInside_ = 1.0;
         greenOutsideType_ = "UNIFORMDIELECTRIC";
         derivativeOutsideType_ = derivativeTraits("DERIVATIVE");
-        epsilonStaticOutside_ = solvent_.epsStatic();
-        epsilonDynamicOutside_ = solvent_.epsDynamic();
+        epsilonStaticOutside_ = solvent_.epsStatic;
+        epsilonDynamicOutside_ = solvent_.epsDynamic;
     }
     integratorType_ = integratorPolicy("COLLOCATION"); // Currently hardcoded!!!
 
@@ -223,9 +222,8 @@ void Input::reader(const PCMInput & host_input)
     } else { // This part must be reviewed!! Some data members are not initialized...
         // Just initialize the solvent object in this class
         hasSolvent_ = true;
-        std::map<std::string, Solvent> solvents = Solvent::initSolventMap();
-        solvent_ = solvents[name];
-        probeRadius_ = solvent_.probeRadius() * angstromToBohr(CODATAyear_);
+        solvent_ = solvents()[name];
+        probeRadius_ = solvent_.probeRadius* angstromToBohr(CODATAyear_);
         // Specification of the solvent by name means isotropic PCM
         // We have to initialize the Green's functions data here, Solvent class
         // is an helper class and should not be used in the core classes.
@@ -234,8 +232,8 @@ void Input::reader(const PCMInput & host_input)
         epsilonInside_ = 1.0;
         greenOutsideType_ = std::string("UNIFORMDIELECTRIC");
         derivativeOutsideType_ = derivativeTraits("DERIVATIVE");
-        epsilonStaticOutside_ = solvent_.epsStatic();
-        epsilonDynamicOutside_ = solvent_.epsDynamic();
+        epsilonStaticOutside_ = solvent_.epsStatic;
+        epsilonDynamicOutside_ = solvent_.epsDynamic;
     }
     integratorType_ = integratorPolicy("COLLOCATION"); // Currently hardcoded!!!
 
diff --git a/src/utils/Solvent.cpp b/src/utils/Solvent.cpp
@@ -2,22 +2,22 @@
 /*
  *     PCMSolver, an API for the Polarizable Continuum Model
  *     Copyright (C) 2013-2015 Roberto Di Remigio, Luca Frediani and contributors
- *     
+ *
  *     This file is part of PCMSolver.
- *     
+ *
  *     PCMSolver is free software: you can redistribute it and/or modify
  *     it under the terms of the GNU Lesser General Public License as published by
  *     the Free Software Foundation, either version 3 of the License, or
  *     (at your option) any later version.
- *     
+ *
  *     PCMSolver is distributed in the hope that it will be useful,
  *     but WITHOUT ANY WARRANTY; without even the implied warranty of
  *     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  *     GNU Lesser General Public License for more details.
- *     
+ *
  *     You should have received a copy of the GNU Lesser General Public License
  *     along with PCMSolver.  If not, see <http://www.gnu.org/licenses/>.
- *     
+ *
  *     For information on the complete list of contributors to the
  *     PCMSolver API, see: <http://pcmsolver.readthedocs.org/>
  */
@@ -32,7 +32,7 @@
 #include "Config.hpp"
 
 
-Solvent::SolventMap & Solvent::initSolventMap()
+SolventMap & solvents()
 {
     static SolventMap availableSolvents;
     // ------------------------------------------------------------
@@ -56,16 +56,15 @@ Solvent::SolventMap & Solvent::initSolventMap()
     availableSolvents["DIMETHYLSULFOXIDE"]    = Solvent("Dimethylsulfoxide",   46.700, 2.179, 2.455);
     availableSolvents["WATER"]                = Solvent("Water",               78.390, 1.776, 1.385);
     availableSolvents["EXPLICIT"]             = Solvent("Explicit", 0.0, 0.0, 0.0);
-    availableSolvents["E"]                    = Solvent("Explicit", 0.0, 0.0, 0.0); // This is an hack to avoid a glitch in Getkw (RDR 6 May 2015)
     // ------------------------------------------------------------
     return availableSolvents;
 }
 
-std::ostream & Solvent::printSolvent(std::ostream & os)
+std::ostream & operator<<(std::ostream & os, Solvent & solvent)
 {
-    os << "Solvent name:          " << name_ << std::endl;
-    os << "Static  permittivity = " << epsStatic_ << std::endl;
-    os << "Optical permittivity = " << epsDynamic_ << std::endl;
-    os << "Solvent radius =       " << probeRadius_;
+    os << "Solvent name:          " << solvent.name        << std::endl;
+    os << "Static  permittivity = " << solvent.epsStatic   << std::endl;
+    os << "Optical permittivity = " << solvent.epsDynamic  << std::endl;
+    os << "Solvent radius =       " << solvent.probeRadius << " Ang";
     return os;
 }
diff --git a/src/utils/Solvent.hpp b/src/utils/Solvent.hpp
@@ -2,22 +2,22 @@
 /*
  *     PCMSolver, an API for the Polarizable Continuum Model
  *     Copyright (C) 2013-2015 Roberto Di Remigio, Luca Frediani and contributors
- *     
+ *
  *     This file is part of PCMSolver.
- *     
+ *
  *     PCMSolver is free software: you can redistribute it and/or modify
  *     it under the terms of the GNU Lesser General Public License as published by
  *     the Free Software Foundation, either version 3 of the License, or
  *     (at your option) any later version.
- *     
+ *
  *     PCMSolver is distributed in the hope that it will be useful,
  *     but WITHOUT ANY WARRANTY; without even the implied warranty of
  *     MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
  *     GNU Lesser General Public License for more details.
- *     
+ *
  *     You should have received a copy of the GNU Lesser General Public License
  *     along with PCMSolver.  If not, see <http://www.gnu.org/licenses/>.
- *     
+ *
  *     For information on the complete list of contributors to the
  *     PCMSolver API, see: <http://pcmsolver.readthedocs.org/>
  */
@@ -33,52 +33,41 @@
 #include "Config.hpp"
 
 /*! \file Solvent.hpp
- *  \class Solvent
- *  \brief Class describing a solvent.
+ *  \struct Solvent
+ *  \brief POD describing a solvent.
  *  \author Roberto Di Remigio
- *  \date 2011
+ *  \date 2011, 2016
  *
  * A Solvent object contains all the solvent-related experimental data
  * needed to set up the Green's functions and the non-electrostatic
  * terms calculations.
  */
 
-class Solvent
+struct Solvent
 {
-public:
-    /*! \brief typedef for the map between solvent name and Solvent object.
-     */
-    typedef std::map<std::string, Solvent> SolventMap;
+  Solvent() {}
+  Solvent(const std::string & n, double es, double ed, double r)
+    : name(n), epsStatic(es), epsDynamic(ed), probeRadius(r) {}
+  /*! Solvent name */
+  std::string name;
+  /*! Static permittivity, in AU*/
+  double epsStatic;
+  /*! Optical permittivity, in AU */
+  double epsDynamic;
+  /*! Radius of the spherical probe mimicking the solvent, in Angstrom */
+  double probeRadius;
+  friend std::ostream & operator<<(std::ostream & os, Solvent & solvent);
+};
 
-    Solvent() {}
-    Solvent(const std::string & name, double epsStatic, double epsDynamic,
-            double radius )
-        : name_(name), epsStatic_(epsStatic), epsDynamic_(epsDynamic),
-          probeRadius_(radius) {}
-    ~Solvent() {}
 
-    std::string name() const { return name_; }
-    double epsStatic() const { return epsStatic_; }
-    double epsDynamic() const { return epsDynamic_; }
-    // The built-in probe radii are in Angstrom
-    double probeRadius() const { return probeRadius_; }
-    void probeRadius(double radius) { probeRadius_ = radius; }
+/*! \brief typedef for the map between solvent name and Solvent object. */
+typedef std::map<std::string, Solvent> SolventMap;
 
-    /*! \brief Returns the map between solvent names and Solvent objects.
-     *
-     *  This map contains solvent data taken from the DALTON2011 internal
-     *  implementation of the Polarizable Continuum Model.
-     */
-    static SolventMap & initSolventMap();
-    friend std::ostream & operator<<(std::ostream & os, Solvent & solvent) {
-        return solvent.printSolvent(os);
-    }
-private:
-    std::string name_;
-    double epsStatic_;
-    double epsDynamic_;
-    double probeRadius_;
-    std::ostream & printSolvent(std::ostream & os);
-};
+/*! \brief Returns the map between solvent names and Solvent objects.
+ *
+ *  This map contains solvent data taken from the DALTON2011 internal
+ *  implementation of the Polarizable Continuum Model.
+ */
+SolventMap & solvents();
 
 #endif // SOLVENT_HPP
diff --git a/tests/input/input.cpp.in b/tests/input/input.cpp.in
@@ -89,7 +89,7 @@ SCENARIO("Input reading using GetKw", "[input]")
                     REQUIRE(atoms[i]  == parsedInput.atoms(i));
                     REQUIRE(radii[i]  == Approx(parsedInput.radii(i)));
                 }
-                REQUIRE(solvent               == parsedInput.solvent().name());
+                REQUIRE(solvent               == parsedInput.solvent().name);
                 REQUIRE(solverType            == parsedInput.solverType());
                 REQUIRE(correction            == Approx(parsedInput.correction()));
                 REQUIRE(hermitivitize         == parsedInput.hermitivitize());
@@ -146,7 +146,7 @@ SCENARIO("Input reading using GetKw", "[input]")
                 REQUIRE(radiiSet              == parsedInput.radiiSet());
                 REQUIRE(minimalRadius         == Approx(parsedInput.cavityParams().minimalRadius));
                 REQUIRE(mode                  == parsedInput.mode());
-                REQUIRE(solvent               == parsedInput.solvent().name());
+                REQUIRE(solvent               == parsedInput.solvent().name);
                 REQUIRE(solverType            == parsedInput.solverType());
                 REQUIRE(equationType          == parsedInput.equationType());
                 REQUIRE(correction            == Approx(parsedInput.correction()));
