--- trunk/OOPSE-2.0/src/types/ShapeAtomType.cpp	2005/04/15 22:04:00	2204
+++ trunk/OOPSE-2.0/src/types/ShapeAtomType.cpp	2005/04/21 14:12:19	2211
@@ -10,10 +10,10 @@
  *    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
+                                                      *    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))
+                                                      *    J. Comput. Chem. 26, pp. 252-271 (2005))
  *
  * 2. Redistributions of source code must retain the above copyright
  *    notice, this list of conditions and the following disclaimer.
@@ -38,63 +38,161 @@
  * University of Notre Dame has been advised of the possibility of
  * such damages.
  */
- 
+
 #include "types/ShapeAtomType.hpp"
+#include "UseTheForce/DarkSide/shapes_interface.h"
 
-using namespace oopse;
-
-ShapeAtomType::~ShapeAtomType() {
-  std::vector<RealSphericalHarmonic*>::iterator iter;
-  for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter) 
-    delete (*iter);
-  for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter) 
-    delete (*iter);
-  for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter) 
-    delete (*iter);
-  contactFuncs.clear();
-  rangeFuncs.clear();
-  strengthFuncs.clear();
-}
-
-double ShapeAtomType::getContactValueAt(double costheta, double phi) {
+namespace oopse {
   
-  std::vector<RealSphericalHarmonic*>::iterator contactIter;
-  double contactVal;
+  ShapeAtomType::~ShapeAtomType() {
+    std::vector<RealSphericalHarmonic*>::iterator iter;
+    for (iter = contactFuncs.begin(); iter != contactFuncs.end(); ++iter) 
+      delete (*iter);
+    for (iter = rangeFuncs.begin(); iter != rangeFuncs.end(); ++iter) 
+      delete (*iter);
+    for (iter = strengthFuncs.begin(); iter != strengthFuncs.end(); ++iter) 
+      delete (*iter);
+    contactFuncs.clear();
+    rangeFuncs.clear();
+    strengthFuncs.clear();
+  }
   
-  contactVal = 0.0;
+  double ShapeAtomType::getContactValueAt(double costheta, double phi) {
+    
+    std::vector<RealSphericalHarmonic*>::iterator contactIter;
+    double contactVal;
+    
+    contactVal = 0.0;
+    
+    for(contactIter = contactFuncs.begin();  contactIter != contactFuncs.end(); 
+        ++contactIter) 
+      contactVal += (*contactIter)->getValueAt(costheta, phi);
+    
+    return contactVal;
+  }
   
-  for(contactIter = contactFuncs.begin();  contactIter != contactFuncs.end(); 
-      ++contactIter) 
-    contactVal += (*contactIter)->getValueAt(costheta, phi);
-
-  return contactVal;
-}
-
-double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
+  double ShapeAtomType::getRangeValueAt(double costheta, double phi) {
+    
+    std::vector<RealSphericalHarmonic*>::iterator rangeIter;
+    double rangeVal;
+    
+    rangeVal = 0.0;
+    
+    for(rangeIter = rangeFuncs.begin();  rangeIter != rangeFuncs.end(); 
+        ++rangeIter)     
+      rangeVal += (*rangeIter)->getValueAt(costheta, phi);
+    
+    return rangeVal;
+  }
   
-  std::vector<RealSphericalHarmonic*>::iterator rangeIter;
-  double rangeVal;
+  double ShapeAtomType::getStrengthValueAt(double costheta, double phi) {
+    
+    std::vector<RealSphericalHarmonic*>::iterator strengthIter;
+    double strengthVal;
+    
+    strengthVal = 0.0;
+    
+    for(strengthIter = strengthFuncs.begin();  
+        strengthIter != strengthFuncs.end(); 
+        ++strengthIter)     
+      strengthVal += (*strengthIter)->getValueAt(costheta, phi);
+    
+    return strengthVal;
+  }
   
-  rangeVal = 0.0;
-  
-  for(rangeIter = rangeFuncs.begin();  rangeIter != rangeFuncs.end(); 
-      ++rangeIter)     
-    rangeVal += (*rangeIter)->getValueAt(costheta, phi);
-  
-  return rangeVal;
-}
+  void ShapeAtomType::complete() {
+    
+    // first complete all the non-shape atomTypes
+    DirectionalAtomType::complete();
+    
+    int isError = 0;
+    
+    //setup dipole atom  type in fortran side
+    if (isShape()) {
+       // vectors for shape transfer to fortran
+      std::vector<RealSphericalHarmonic*> tempSHVector;
+      std::vector<int> contactL;
+      std::vector<int> contactM;
+      std::vector<int> contactFunc;
+      std::vector<double> contactCoeff;
+      std::vector<int> rangeL;
+      std::vector<int> rangeM;
+      std::vector<int> rangeFunc;
+      std::vector<double> rangeCoeff;
+      std::vector<int> strengthL;
+      std::vector<int> strengthM;
+      std::vector<int> strengthFunc;
+      std::vector<double> strengthCoeff;
+      
+      tempSHVector.clear();
+      contactL.clear();
+      contactM.clear();
+      contactFunc.clear();
+      contactCoeff.clear();
+      
+      tempSHVector = getContactFuncs();
+      
+      int nContact = tempSHVector.size();
+      for (int i=0; i<nContact; i++){
+        contactL.push_back(tempSHVector[i]->getL());
+        contactM.push_back(tempSHVector[i]->getM());
+        contactFunc.push_back(tempSHVector[i]->getFunctionType());
+        contactCoeff.push_back(tempSHVector[i]->getCoefficient());
+      }
+      
+      tempSHVector.clear();
+      rangeL.clear();
+      rangeM.clear();
+      rangeFunc.clear();
+      rangeCoeff.clear();
+      
+      tempSHVector = getRangeFuncs();
+      
+      int nRange = tempSHVector.size();
+      for (int i=0; i<nRange; i++){
+        rangeL.push_back(tempSHVector[i]->getL());
+        rangeM.push_back(tempSHVector[i]->getM());
+        rangeFunc.push_back(tempSHVector[i]->getFunctionType());
+        rangeCoeff.push_back(tempSHVector[i]->getCoefficient());
+      }
+      
+      tempSHVector.clear();
+      strengthL.clear();
+      strengthM.clear();
+      strengthFunc.clear();
+      strengthCoeff.clear();
+      
+      tempSHVector = getStrengthFuncs();
+      
+      int nStrength = tempSHVector.size();
+      for (int i=0; i<nStrength; i++){
+        strengthL.push_back(tempSHVector[i]->getL());
+        strengthM.push_back(tempSHVector[i]->getM());
+        strengthFunc.push_back(tempSHVector[i]->getFunctionType());
+        strengthCoeff.push_back(tempSHVector[i]->getCoefficient());
+      }
+      
+      int myATID = getIdent();
+      
+      
+      std::cout << "calling makeShape with myATID = " << myATID << "\n";
 
-double ShapeAtomType::getStrengthValueAt(double costheta, double phi) {
-  
-  std::vector<RealSphericalHarmonic*>::iterator strengthIter;
-  double strengthVal;
-  
-  strengthVal = 0.0;
-  
-  for(strengthIter = strengthFuncs.begin();  
-      strengthIter != strengthFuncs.end(); 
-      ++strengthIter)     
-    strengthVal += (*strengthIter)->getValueAt(costheta, phi);
-  
-  return strengthVal;
+      makeShape( &nContact, &contactL[0], &contactM[0], &contactFunc[0], 
+                 &contactCoeff[0],
+                 &nRange, &rangeL[0], &rangeM[0], &rangeFunc[0], &rangeCoeff[0],
+                 &nStrength, &strengthL[0], &strengthM[0], &strengthFunc[0], 
+                 &strengthCoeff[0],
+                 &myATID, 
+                 &isError);
+      
+      if( isError ){
+        sprintf( painCave.errMsg,
+                 "Error initializing the \"%s\" shape in fortran\n",
+                 (getName()).c_str() );
+        painCave.severity = OOPSE_ERROR;
+        painCave.isFatal = 1;
+        simError();
+      }
+    }
+  }  
 }