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/dipole_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();
                
                newDipoleType(&atp.ident, &dipole, &isError);
                if (isError != 0) {
                    sprintf( painCave.errMsg,
                           "Fortran rejected newDipoleType\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();          
        }
    }

    //setup quadrupole atom type in fortran side
    if (isQuadrupole()) {
        data = getPropertyByName("Quadrupole");
        if (data != NULL) {
            Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);

            if (vector3dData != NULL) {
                Vector3d diagElem= vector3dData->getData();
                Mat3x3d Q;
                Q(0, 0) = diagElem[0];
                Q(1, 1) = diagElem[1];
                Q(2, 2) = diagElem[2];

                //newQuadrupoleType(&atp.ident, Q->getArrayPointer, &isError);
                if (isError != 0) {
                    sprintf( painCave.errMsg,
                           "Fortran rejected newQuadrupoleType\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 Quadrupole Parameters\n");
            painCave.severity = OOPSE_ERROR;
            painCave.isFatal = 1;
            simError();          
        }

    }
    
    //setup sticky atom type in fortran side
    if (isSticky()) {
        data = getPropertyByName("Sticky");
        if (data != NULL) {
            StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);

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

                /**@todo change fortran interface */
                //makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl,
                //    &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup);
                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:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
File size:	6730 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	User	Rev	Content
1	gezelter	1930	/*
2			* 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			#include "UseTheForce/DarkSide/dipole_interface.h"
44			#include "UseTheForce/DarkSide/sticky_interface.h"
45			#include "utils/simError.h"
46			namespace oopse {
47
48			void DirectionalAtomType::complete() {
49
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			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			newDipoleType(&atp.ident, &dipole, &isError);
66			if (isError != 0) {
67			sprintf( painCave.errMsg,
68			"Fortran rejected newDipoleType\n");
69			painCave.severity = OOPSE_ERROR;
70			painCave.isFatal = 1;
71			simError();
72			}
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			}
81			} else {
82			sprintf( painCave.errMsg, "Can not find Dipole Parameters\n");
83			painCave.severity = OOPSE_ERROR;
84			painCave.isFatal = 1;
85			simError();
86			}
87			}
88
89			//setup quadrupole atom type in fortran side
90			if (isQuadrupole()) {
91			data = getPropertyByName("Quadrupole");
92			if (data != NULL) {
93			Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);
94
95			if (vector3dData != NULL) {
96			Vector3d diagElem= vector3dData->getData();
97			Mat3x3d Q;
98			Q(0, 0) = diagElem[0];
99			Q(1, 1) = diagElem[1];
100			Q(2, 2) = diagElem[2];
101
102			//newQuadrupoleType(&atp.ident, Q->getArrayPointer, &isError);
103			if (isError != 0) {
104			sprintf( painCave.errMsg,
105			"Fortran rejected newQuadrupoleType\n");
106			painCave.severity = OOPSE_ERROR;
107			painCave.isFatal = 1;
108			simError();
109			}
110
111			} else {
112			sprintf( painCave.errMsg,
113			"Can not cast GenericData to Vector3dGenericData\n");
114			painCave.severity = OOPSE_ERROR;
115			painCave.isFatal = 1;
116			simError();
117			}
118			} else {
119			sprintf( painCave.errMsg, "Can not find Quadrupole Parameters\n");
120			painCave.severity = OOPSE_ERROR;
121			painCave.isFatal = 1;
122			simError();
123			}
124
125			}
126
127			//setup sticky atom type in fortran side
128			if (isSticky()) {
129			data = getPropertyByName("Sticky");
130			if (data != NULL) {
131			StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);
132
133			if (stickyData != NULL) {
134			StickyParam stickyParam = stickyData->getData();
135
136			/*@todo change fortran interface /
137			//makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl,
138			// &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup);
139			newStickyType(&atp.ident,&stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl,
140			&stickyParam.ru, &stickyParam.rlp, &stickyParam.rup, &isError);
141			if (isError != 0) {
142			sprintf( painCave.errMsg,
143			"Fortran rejected newLJtype\n");
144			painCave.severity = OOPSE_ERROR;
145			painCave.isFatal = 1;
146			simError();
147			}
148
149			} else {
150			sprintf( painCave.errMsg,
151			"Can not cast GenericData to StickyParam\n");
152			painCave.severity = OOPSE_ERROR;
153			painCave.isFatal = 1;
154			simError();
155			}
156			} else {
157			sprintf( painCave.errMsg, "Can not find Parameters for Sticky\n");
158			painCave.severity = OOPSE_ERROR;
159			painCave.isFatal = 1;
160			simError();
161			}
162			}
163
164			//setup GayBerne type in fortran side
165
166			}
167
168
169			} //end namespace oopse