--- trunk/src/io/ForceFieldOptions.hpp	2005/11/21 22:59:36	765
+++ trunk/src/io/ForceFieldOptions.hpp	2012/08/22 02:28:28	1782
@@ -6,19 +6,10 @@
  * redistribute this software in source and binary code form, provided
  * that the following conditions are met:
  *
- * 1. Acknowledgement of the program authors must be made in any
- *    publication of scientific results based in part on use of the
- *    program.  An acceptable form of acknowledgement is citation of
- *    the article in which the program was described (Matthew
- *    A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
- *    J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
- *    Parallel Simulation Engine for Molecular Dynamics,"
- *    J. Comput. Chem. 26, pp. 252-271 (2005))
- *
- * 2. Redistributions of source code must retain the above copyright
+ * 1. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
  *
- * 3. Redistributions in binary form must reproduce the above copyright
+ * 2. Redistributions in binary form must reproduce the above copyright
  *    notice, this list of conditions and the following disclaimer in the
  *    documentation and/or other materials provided with the
  *    distribution.
@@ -37,38 +28,100 @@
  * arising out of the use of or inability to use software, even if the
  * University of Notre Dame has been advised of the possibility of
  * such damages.
+ *
+ * SUPPORT OPEN SCIENCE!  If you use OpenMD or its source code in your
+ * research, please cite the appropriate papers when you publish your
+ * work.  Good starting points are:
+ *                                                                      
+ * [1]  Meineke, et al., J. Comp. Chem. 26, 252-271 (2005).             
+ * [2]  Fennell & Gezelter, J. Chem. Phys. 124, 234104 (2006).          
+ * [3]  Sun, Lin & Gezelter, J. Chem. Phys. 128, 24107 (2008).          
+ * [4]  Kuang & Gezelter,  J. Chem. Phys. 133, 164101 (2010).
+ * [5]  Vardeman, Stocker & Gezelter, J. Chem. Theory Comput. 7, 834 (2011).
  */
  
-#ifndef IO_FORCEFIELDOPTIONS_HPP
-#define IO_FORCEFIELDOPTIONS_HPP
-#include "utils/simError.h"
-#include "utils/ParameterManager.hpp"
-#include "io/ParamConstraint.hpp"
-namespace oopse {
-  
-  class ForceFieldOptions {
-    DeclareParameter(MixingRule, std::string);
-
-    public:
-        ForceFieldOptions() {
-          DefineOptionalParameter(MixingRule, "arithmetic");
-        }
-        
-        ForceFieldOptions(const ForceFieldOptions&);
-        ForceFieldOptions& operator = (const ForceFieldOptions&);
-
-        void validateOptions() {
-          CheckParameter(MixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")));
-
-        }
-
-        bool setData(const std::string& keyword, const std::string& value);
-
-    private:
-        typedef std::map<std::string, ParameterBase*> ParamMap;
-        ParamMap parameters_;                  
-  };
-  
-}
-
-#endif
+#ifndef IO_FORCEFIELDOPTIONS_HPP
+#define IO_FORCEFIELDOPTIONS_HPP
+#include "utils/simError.h"
+#include "types/DataHolder.hpp"
+#include "utils/ParameterManager.hpp"
+#include "utils/StringUtils.hpp"
+#include "io/ParamConstraint.hpp"
+
+namespace OpenMD {
+  
+  class ForceFieldOptions : public DataHolder {
+    DeclareParameter(Name, std::string);
+    DeclareParameter(vdWtype, std::string);
+    DeclareParameter(DistanceMixingRule, std::string);
+    DeclareParameter(DistanceType, std::string);
+    DeclareParameter(EnergyMixingRule, std::string);
+    DeclareParameter(CutoffPolicy, std::string);
+    DeclareParameter(EnergyUnitScaling, RealType);
+    DeclareParameter(MetallicEnergyUnitScaling, RealType);
+    DeclareParameter(DistanceUnitScaling, RealType);
+    DeclareParameter(AngleUnitScaling, RealType);
+    DeclareParameter(TorsionAngleConvention, std::string);
+    DeclareParameter(vdw12scale, RealType);
+    DeclareParameter(vdw13scale, RealType);
+    DeclareParameter(vdw14scale, RealType);
+    DeclareParameter(electrostatic12scale, RealType);
+    DeclareParameter(electrostatic13scale, RealType);
+    DeclareParameter(electrostatic14scale, RealType);
+    DeclareParameter(GayBerneMu, RealType);
+    DeclareParameter(GayBerneNu, RealType);
+    DeclareParameter(EAMMixingMethod, std::string);
+    
+  public:
+    ForceFieldOptions();
+    ForceFieldOptions(const ForceFieldOptions&);
+    ForceFieldOptions& operator = (const ForceFieldOptions&);
+    
+    void validateOptions() {
+      CheckParameter(vdWtype, isEqualIgnoreCase(std::string("Lennard-Jones")));
+      CheckParameter(DistanceMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("cubic")));
+      CheckParameter(DistanceType, isEqualIgnoreCase(std::string("sigma")) || isEqualIgnoreCase(std::string("Rmin")));
+      CheckParameter(EnergyMixingRule, isEqualIgnoreCase(std::string("arithmetic")) || isEqualIgnoreCase(std::string("geometric")) || isEqualIgnoreCase(std::string("hhg")));
+      CheckParameter(TorsionAngleConvention, isEqualIgnoreCase(std::string("180_is_trans")) || isEqualIgnoreCase(std::string("0_is_trans")));
+      CheckParameter(CutoffPolicy, isEqualIgnoreCase(std::string("MIX")) || isEqualIgnoreCase(std::string("MAX")) || isEqualIgnoreCase(std::string("TRADITIONAL")));
+      CheckParameter(EAMMixingMethod, isEqualIgnoreCase(std::string("JOHNSON")) || isEqualIgnoreCase(std::string("DAW")));
+   }
+    
+    bool setData(const std::string& keyword, const std::string& value) {
+      bool result;
+      ParamMap::iterator i =parameters_.find(keyword);
+      if (i != parameters_.end()) {
+        if(isInteger(value)){
+          int ival = lexi_cast<int>(value);
+          result = i->second->setData(ival);
+        }      
+        else if (isType<RealType>(value)){
+          RealType dval = lexi_cast<RealType>(value);
+          result = i->second->setData(dval);
+        } else{
+          result = i->second->setData(value);
+        }
+
+        if (!result) {
+          sprintf(painCave.errMsg,  
+                  "Unrecognized data type for keyword: %s = %s\n",
+                  keyword.c_str(), value.c_str() );
+          painCave.isFatal = 1;
+          simError();                  
+        }
+      } else {
+        sprintf(painCave.errMsg,  "%s is an unrecognized keyword\n", keyword.c_str() );
+        painCave.isFatal = 0;
+        simError();        
+      }
+      
+      return result;
+    }
+
+  private:
+    typedef std::map<std::string, ParameterBase*> ParamMap;
+    ParamMap parameters_;                  
+  };
+  
+}
+#endif