src/types/DirectionalAtomType.cpp

/*
 * Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
 *
 * The University of Notre Dame grants you ("Licensee") a
 * non-exclusive, royalty free, license to use, modify and
 * 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
 *    notice, this list of conditions and the following disclaimer.
 *
 * 3. 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.
 *
 * This software is provided "AS IS," without a warranty of any
 * kind. All express or implied conditions, representations and
 * warranties, including any implied warranty of merchantability,
 * fitness for a particular purpose or non-infringement, are hereby
 * excluded.  The University of Notre Dame and its licensors shall not
 * be liable for any damages suffered by licensee as a result of
 * using, modifying or distributing the software or its
 * derivatives. In no event will the University of Notre Dame or its
 * licensors be liable for any lost revenue, profit or data, or for
 * direct, indirect, special, consequential, incidental or punitive
 * damages, however caused and regardless of the theory of liability,
 * 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.
 */
 
#include "types/DirectionalAtomType.hpp"
#include "UseTheForce/DarkSide/electrostatic_interface.h"
#include "UseTheForce/DarkSide/sticky_interface.h"
#include "UseTheForce/DarkSide/gb_interface.h"
#include "utils/simError.h"
namespace oopse {

  void DirectionalAtomType::complete() {

    //
    AtomType::complete();
    
    int isError  = 0;
    GenericData* data;

    //setup dipole atom  type in fortran side
    if (isDipole()) {
      data = getPropertyByName("Dipole");
      if (data != NULL) {
        DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
        
        if (doubleData != NULL) {
          double dipole = doubleData->getData();
          
          setDipoleMoment(&atp.ident, &dipole, &isError);
          if (isError != 0) {
            sprintf( painCave.errMsg,
                     "Fortran rejected setDipoleMoment\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
          }
          
        } else {
          sprintf( painCave.errMsg,
                   "Can not cast GenericData to DoubleGenericData\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }
      } else {
        sprintf( painCave.errMsg, "Can not find Dipole Parameters\n");
        painCave.severity = OOPSE_ERROR;
        painCave.isFatal = 1;
        simError();          
      }
    }

    if (isSplitDipole()) {
      data = getPropertyByName("SplitDipoleDistance");
      if (data != NULL) {
        DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
        
        if (doubleData != NULL) {
          double splitDipoleDistance = doubleData->getData();
          
          setSplitDipoleDistance(&atp.ident, &splitDipoleDistance, &isError);
          if (isError != 0) {
            sprintf( painCave.errMsg,
                     "Fortran rejected setSplitDipoleDistance\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
          }
          
        } else {
          sprintf( painCave.errMsg,
                   "Can not cast GenericData to DoubleGenericData\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }
      } else {
        sprintf( painCave.errMsg, "Can not find SplitDipole distance parameter\n");
        painCave.severity = OOPSE_ERROR;
        painCave.isFatal = 1;
        simError();          
      }
    }
    
    //setup quadrupole atom type in fortran side
    if (isQuadrupole()) {
      data = getPropertyByName("QuadrupoleMoments");
      if (data != NULL) {
        Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);
     
        // Quadrupoles in OOPSE are set as the diagonal elements
        // of the diagonalized traceless quadrupole moment tensor.
        // The column vectors of the unitary matrix that diagonalizes 
        // the quadrupole moment tensor become the eFrame (or the
        // electrostatic version of the body-fixed frame.
        
        if (vector3dData != NULL) {
          Vector3d diagElem= vector3dData->getData();
          
          setQuadrupoleMoments(&atp.ident, diagElem.getArrayPointer(), 
                               &isError);
          if (isError != 0) {
            sprintf( painCave.errMsg,
                     "Fortran rejected setQuadrupoleMoments\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
          }
          
        } else {
          sprintf( painCave.errMsg,
                   "Can not cast GenericData to Vector3dGenericData\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }
      } else {
        sprintf( painCave.errMsg, "Can not find QuadrupoleMoments\n");
        painCave.severity = OOPSE_ERROR;
        painCave.isFatal = 1;
        simError();          
      }
      
    }
    
    //setup sticky atom type in fortran side
      if (isSticky() || isStickyPower()) {
      data = getPropertyByName("Sticky");
      if (data != NULL) {
        StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);

        if (stickyData != NULL) {
          StickyParam stickyParam = stickyData->getData();

           newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, 
                        &stickyParam.v0p, &stickyParam.rl, &stickyParam.ru, 
                        &stickyParam.rlp, &stickyParam.rup, &isError);
          if (isError != 0) {
            sprintf( painCave.errMsg,
                     "Fortran rejected newLJtype\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
          }
                
        } else {
          sprintf( painCave.errMsg,
                   "Can not cast GenericData to StickyParam\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }            
      } else {
        sprintf( painCave.errMsg, "Can not find Parameters for Sticky\n");
        painCave.severity = OOPSE_ERROR;
        painCave.isFatal = 1;
        simError();          
      }
    }

    //setup GayBerne type in fortran side
      if (isGayBerne()) {
        data = getPropertyByName("GayBerne");
        if (data != NULL) {
            GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);

            if (gayBerneData != NULL) {
                GayBerneParam gayBerneParam = gayBerneData->getData();

                /**@todo change fortran interface */
                //makeGayBerneType(&atp.ident, &gayBerneParam.w0, &gayBerneParam.v0, &gayBerneParam.v0p, &gayBerneParam.rl,
                //    &gayBerneParam.ru, &gayBerneParam.rlp, &gayBerneParam.rup);
                newGayBerneType(&gayBerneParam.GB_sigma, &gayBerneParam.GB_12b_ratio, &gayBerneParam.GB_eps,
                                &gayBerneParam.GB_eps_ratio, &gayBerneParam.GB_mu, &gayBerneParam.GB_nu);
                if (isError != 0) {
                    sprintf( painCave.errMsg,
                           "Fortran rejected newGayBernetype\n");
                    painCave.severity = OOPSE_ERROR;
                    painCave.isFatal = 1;
                    simError();          
                }
                
            } 
            
            else {
                    sprintf( painCave.errMsg,
                           "Can not cast GenericData to GayBerneParam\n");
                    painCave.severity = OOPSE_ERROR;
                    painCave.isFatal = 1;
                    simError();          
            }            
        } 
        else {
          sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
          painCave.severity = OOPSE_ERROR;
          painCave.isFatal = 1;
          simError();          
        }
    }
}
 

} //end namespace oopse
Revision:	2228
Committed:	Tue May 17 04:20:09 2005 UTC (19 years, 1 month ago) by chuckv
File size:	9100 byte(s)
Log Message:	Fixed merge issues between Kyle and Chris so OOPSE will actually build.
#	User	Rev	Content
1	gezelter	2094	/*
2	gezelter	1930	* Copyright (c) 2005 The University of Notre Dame. All Rights Reserved.
3			*
4			* The University of Notre Dame grants you ("Licensee") a
5			* non-exclusive, royalty free, license to use, modify and
6			* redistribute this software in source and binary code form, provided
7			* that the following conditions are met:
8			*
9			* 1. Acknowledgement of the program authors must be made in any
10			* publication of scientific results based in part on use of the
11			* program. An acceptable form of acknowledgement is citation of
12			* the article in which the program was described (Matthew
13			* A. Meineke, Charles F. Vardeman II, Teng Lin, Christopher
14			* J. Fennell and J. Daniel Gezelter, "OOPSE: An Object-Oriented
15			* Parallel Simulation Engine for Molecular Dynamics,"
16			* J. Comput. Chem. 26, pp. 252-271 (2005))
17			*
18			* 2. Redistributions of source code must retain the above copyright
19			* notice, this list of conditions and the following disclaimer.
20			*
21			* 3. Redistributions in binary form must reproduce the above copyright
22			* notice, this list of conditions and the following disclaimer in the
23			* documentation and/or other materials provided with the
24			* distribution.
25			*
26			* This software is provided "AS IS," without a warranty of any
27			* kind. All express or implied conditions, representations and
28			* warranties, including any implied warranty of merchantability,
29			* fitness for a particular purpose or non-infringement, are hereby
30			* excluded. The University of Notre Dame and its licensors shall not
31			* be liable for any damages suffered by licensee as a result of
32			* using, modifying or distributing the software or its
33			* derivatives. In no event will the University of Notre Dame or its
34			* licensors be liable for any lost revenue, profit or data, or for
35			* direct, indirect, special, consequential, incidental or punitive
36			* damages, however caused and regardless of the theory of liability,
37			* arising out of the use of or inability to use software, even if the
38			* University of Notre Dame has been advised of the possibility of
39			* such damages.
40			*/
41
42			#include "types/DirectionalAtomType.hpp"
43	gezelter	2089	#include "UseTheForce/DarkSide/electrostatic_interface.h"
44	gezelter	1930	#include "UseTheForce/DarkSide/sticky_interface.h"
45	kdaily	2226	#include "UseTheForce/DarkSide/gb_interface.h"
46	gezelter	1930	#include "utils/simError.h"
47			namespace oopse {
48
49	gezelter	2094	void DirectionalAtomType::complete() {
50	gezelter	1930
51			//
52			AtomType::complete();
53
54			int isError = 0;
55			GenericData* data;
56
57			//setup dipole atom type in fortran side
58			if (isDipole()) {
59	gezelter	2089	data = getPropertyByName("Dipole");
60			if (data != NULL) {
61			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
62
63			if (doubleData != NULL) {
64			double dipole = doubleData->getData();
65
66			setDipoleMoment(&atp.ident, &dipole, &isError);
67			if (isError != 0) {
68			sprintf( painCave.errMsg,
69			"Fortran rejected setDipoleMoment\n");
70	gezelter	1930	painCave.severity = OOPSE_ERROR;
71			painCave.isFatal = 1;
72			simError();
73	gezelter	2089	}
74
75			} else {
76			sprintf( painCave.errMsg,
77			"Can not cast GenericData to DoubleGenericData\n");
78			painCave.severity = OOPSE_ERROR;
79			painCave.isFatal = 1;
80			simError();
81	gezelter	1930	}
82	gezelter	2089	} else {
83			sprintf( painCave.errMsg, "Can not find Dipole Parameters\n");
84			painCave.severity = OOPSE_ERROR;
85			painCave.isFatal = 1;
86			simError();
87			}
88	gezelter	1930	}
89	gezelter	2094
90			if (isSplitDipole()) {
91			data = getPropertyByName("SplitDipoleDistance");
92			if (data != NULL) {
93			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
94
95			if (doubleData != NULL) {
96			double splitDipoleDistance = doubleData->getData();
97
98			setSplitDipoleDistance(&atp.ident, &splitDipoleDistance, &isError);
99			if (isError != 0) {
100			sprintf( painCave.errMsg,
101			"Fortran rejected setSplitDipoleDistance\n");
102			painCave.severity = OOPSE_ERROR;
103			painCave.isFatal = 1;
104			simError();
105			}
106
107			} else {
108			sprintf( painCave.errMsg,
109			"Can not cast GenericData to DoubleGenericData\n");
110			painCave.severity = OOPSE_ERROR;
111			painCave.isFatal = 1;
112			simError();
113			}
114			} else {
115			sprintf( painCave.errMsg, "Can not find SplitDipole distance parameter\n");
116			painCave.severity = OOPSE_ERROR;
117			painCave.isFatal = 1;
118			simError();
119			}
120			}
121	gezelter	2089
122	gezelter	1930	//setup quadrupole atom type in fortran side
123			if (isQuadrupole()) {
124	gezelter	2094	data = getPropertyByName("QuadrupoleMoments");
125	gezelter	2089	if (data != NULL) {
126			Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);
127
128	gezelter	2094	// Quadrupoles in OOPSE are set as the diagonal elements
129			// of the diagonalized traceless quadrupole moment tensor.
130			// The column vectors of the unitary matrix that diagonalizes
131			// the quadrupole moment tensor become the eFrame (or the
132			// electrostatic version of the body-fixed frame.
133	gezelter	2089
134			if (vector3dData != NULL) {
135			Vector3d diagElem= vector3dData->getData();
136
137	gezelter	2094	setQuadrupoleMoments(&atp.ident, diagElem.getArrayPointer(),
138			&isError);
139	gezelter	2089	if (isError != 0) {
140			sprintf( painCave.errMsg,
141	gezelter	2094	"Fortran rejected setQuadrupoleMoments\n");
142	gezelter	1930	painCave.severity = OOPSE_ERROR;
143			painCave.isFatal = 1;
144			simError();
145	gezelter	2089	}
146
147			} else {
148			sprintf( painCave.errMsg,
149			"Can not cast GenericData to Vector3dGenericData\n");
150			painCave.severity = OOPSE_ERROR;
151			painCave.isFatal = 1;
152			simError();
153	gezelter	1930	}
154	gezelter	2089	} else {
155	gezelter	2094	sprintf( painCave.errMsg, "Can not find QuadrupoleMoments\n");
156	gezelter	2089	painCave.severity = OOPSE_ERROR;
157			painCave.isFatal = 1;
158			simError();
159			}
160
161	gezelter	1930	}
162
163			//setup sticky atom type in fortran side
164	chuckv	2228	if (isSticky() \|\| isStickyPower()) {
165	gezelter	2094	data = getPropertyByName("Sticky");
166			if (data != NULL) {
167			StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);
168	gezelter	1930
169	gezelter	2094	if (stickyData != NULL) {
170			StickyParam stickyParam = stickyData->getData();
171	gezelter	1930
172	chuckv	2228	newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0,
173			&stickyParam.v0p, &stickyParam.rl, &stickyParam.ru,
174			&stickyParam.rlp, &stickyParam.rup, &isError);
175	gezelter	2094	if (isError != 0) {
176			sprintf( painCave.errMsg,
177			"Fortran rejected newLJtype\n");
178	gezelter	1930	painCave.severity = OOPSE_ERROR;
179			painCave.isFatal = 1;
180			simError();
181	gezelter	2094	}
182
183			} else {
184			sprintf( painCave.errMsg,
185			"Can not cast GenericData to StickyParam\n");
186			painCave.severity = OOPSE_ERROR;
187			painCave.isFatal = 1;
188			simError();
189			}
190			} else {
191			sprintf( painCave.errMsg, "Can not find Parameters for Sticky\n");
192			painCave.severity = OOPSE_ERROR;
193			painCave.isFatal = 1;
194			simError();
195			}
196	gezelter	1930	}
197
198			//setup GayBerne type in fortran side
199	kdaily	2226	if (isGayBerne()) {
200			data = getPropertyByName("GayBerne");
201			if (data != NULL) {
202			GayBerneParamGenericData* gayBerneData = dynamic_cast<GayBerneParamGenericData*>(data);
203	gezelter	1930
204	kdaily	2226	if (gayBerneData != NULL) {
205			GayBerneParam gayBerneParam = gayBerneData->getData();
206	gezelter	1930
207	kdaily	2226	/*@todo change fortran interface /
208			//makeGayBerneType(&atp.ident, &gayBerneParam.w0, &gayBerneParam.v0, &gayBerneParam.v0p, &gayBerneParam.rl,
209			// &gayBerneParam.ru, &gayBerneParam.rlp, &gayBerneParam.rup);
210			newGayBerneType(&gayBerneParam.GB_sigma, &gayBerneParam.GB_12b_ratio, &gayBerneParam.GB_eps,
211			&gayBerneParam.GB_eps_ratio, &gayBerneParam.GB_mu, &gayBerneParam.GB_nu);
212			if (isError != 0) {
213			sprintf( painCave.errMsg,
214			"Fortran rejected newGayBernetype\n");
215			painCave.severity = OOPSE_ERROR;
216			painCave.isFatal = 1;
217			simError();
218			}
219
220			}
221
222			else {
223			sprintf( painCave.errMsg,
224			"Can not cast GenericData to GayBerneParam\n");
225			painCave.severity = OOPSE_ERROR;
226			painCave.isFatal = 1;
227			simError();
228			}
229			}
230			else {
231			sprintf( painCave.errMsg, "Can not find Parameters for GayBerne\n");
232			painCave.severity = OOPSE_ERROR;
233			painCave.isFatal = 1;
234			simError();
235			}
236			}
237			}
238
239
240
241	gezelter	1930	} //end namespace oopse