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 "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

  }

} //end namespace oopse
Revision:	2220
Committed:	Thu May 5 14:47:35 2005 UTC (19 years, 2 months ago) by chrisfen
File size:	7461 byte(s)
Log Message:	OOPSE setup for TAP water. It's not parametrized, but OOPSE will now let me run it...
#	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			#include "utils/simError.h"
46			namespace oopse {
47
48	gezelter	2094	void DirectionalAtomType::complete() {
49	gezelter	1930
50			//
51			AtomType::complete();
52
53			int isError = 0;
54			GenericData* data;
55
56			//setup dipole atom type in fortran side
57			if (isDipole()) {
58	gezelter	2089	data = getPropertyByName("Dipole");
59			if (data != NULL) {
60			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
61
62			if (doubleData != NULL) {
63			double dipole = doubleData->getData();
64
65			setDipoleMoment(&atp.ident, &dipole, &isError);
66			if (isError != 0) {
67			sprintf( painCave.errMsg,
68			"Fortran rejected setDipoleMoment\n");
69	gezelter	1930	painCave.severity = OOPSE_ERROR;
70			painCave.isFatal = 1;
71			simError();
72	gezelter	2089	}
73
74			} else {
75			sprintf( painCave.errMsg,
76			"Can not cast GenericData to DoubleGenericData\n");
77			painCave.severity = OOPSE_ERROR;
78			painCave.isFatal = 1;
79			simError();
80	gezelter	1930	}
81	gezelter	2089	} else {
82			sprintf( painCave.errMsg, "Can not find Dipole Parameters\n");
83			painCave.severity = OOPSE_ERROR;
84			painCave.isFatal = 1;
85			simError();
86			}
87	gezelter	1930	}
88	gezelter	2094
89			if (isSplitDipole()) {
90			data = getPropertyByName("SplitDipoleDistance");
91			if (data != NULL) {
92			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
93
94			if (doubleData != NULL) {
95			double splitDipoleDistance = doubleData->getData();
96
97			setSplitDipoleDistance(&atp.ident, &splitDipoleDistance, &isError);
98			if (isError != 0) {
99			sprintf( painCave.errMsg,
100			"Fortran rejected setSplitDipoleDistance\n");
101			painCave.severity = OOPSE_ERROR;
102			painCave.isFatal = 1;
103			simError();
104			}
105
106			} else {
107			sprintf( painCave.errMsg,
108			"Can not cast GenericData to DoubleGenericData\n");
109			painCave.severity = OOPSE_ERROR;
110			painCave.isFatal = 1;
111			simError();
112			}
113			} else {
114			sprintf( painCave.errMsg, "Can not find SplitDipole distance parameter\n");
115			painCave.severity = OOPSE_ERROR;
116			painCave.isFatal = 1;
117			simError();
118			}
119			}
120	gezelter	2089
121	gezelter	1930	//setup quadrupole atom type in fortran side
122			if (isQuadrupole()) {
123	gezelter	2094	data = getPropertyByName("QuadrupoleMoments");
124	gezelter	2089	if (data != NULL) {
125			Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);
126
127	gezelter	2094	// Quadrupoles in OOPSE are set as the diagonal elements
128			// of the diagonalized traceless quadrupole moment tensor.
129			// The column vectors of the unitary matrix that diagonalizes
130			// the quadrupole moment tensor become the eFrame (or the
131			// electrostatic version of the body-fixed frame.
132	gezelter	2089
133			if (vector3dData != NULL) {
134			Vector3d diagElem= vector3dData->getData();
135
136	gezelter	2094	setQuadrupoleMoments(&atp.ident, diagElem.getArrayPointer(),
137			&isError);
138	gezelter	2089	if (isError != 0) {
139			sprintf( painCave.errMsg,
140	gezelter	2094	"Fortran rejected setQuadrupoleMoments\n");
141	gezelter	1930	painCave.severity = OOPSE_ERROR;
142			painCave.isFatal = 1;
143			simError();
144	gezelter	2089	}
145
146			} else {
147			sprintf( painCave.errMsg,
148			"Can not cast GenericData to Vector3dGenericData\n");
149			painCave.severity = OOPSE_ERROR;
150			painCave.isFatal = 1;
151			simError();
152	gezelter	1930	}
153	gezelter	2089	} else {
154	gezelter	2094	sprintf( painCave.errMsg, "Can not find QuadrupoleMoments\n");
155	gezelter	2089	painCave.severity = OOPSE_ERROR;
156			painCave.isFatal = 1;
157			simError();
158			}
159
160	gezelter	1930	}
161
162			//setup sticky atom type in fortran side
163	chrisfen	2220	if (isSticky() \|\| isStickyPower()) {
164	gezelter	2094	data = getPropertyByName("Sticky");
165			if (data != NULL) {
166			StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);
167	gezelter	1930
168	gezelter	2094	if (stickyData != NULL) {
169			StickyParam stickyParam = stickyData->getData();
170	gezelter	1930
171	chrisfen	2220	newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0,
172			&stickyParam.v0p, &stickyParam.rl, &stickyParam.ru,
173			&stickyParam.rlp, &stickyParam.rup, &isError);
174	gezelter	2094	if (isError != 0) {
175			sprintf( painCave.errMsg,
176			"Fortran rejected newLJtype\n");
177	gezelter	1930	painCave.severity = OOPSE_ERROR;
178			painCave.isFatal = 1;
179			simError();
180	gezelter	2094	}
181
182			} else {
183			sprintf( painCave.errMsg,
184			"Can not cast GenericData to StickyParam\n");
185			painCave.severity = OOPSE_ERROR;
186			painCave.isFatal = 1;
187			simError();
188			}
189			} else {
190			sprintf( painCave.errMsg, "Can not find Parameters for Sticky\n");
191			painCave.severity = OOPSE_ERROR;
192			painCave.isFatal = 1;
193			simError();
194			}
195	gezelter	1930	}
196
197			//setup GayBerne type in fortran side
198
199	gezelter	2094	}
200	gezelter	1930
201			} //end namespace oopse