src/types/DirectionalAtomType.cpp

/*
 * Copyright (C) 2000-2004  Object Oriented Parallel Simulation Engine (OOPSE) project
 * 
 * Contact: oopse@oopse.org
 * 
 * This program is free software; you can redistribute it and/or
 * modify it under the terms of the GNU Lesser General Public License
 * as published by the Free Software Foundation; either version 2.1
 * of the License, or (at your option) any later version.
 * All we ask is that proper credit is given for our work, which includes
 * - but is not limited to - adding the above copyright notice to the beginning
 * of your source code files, and to any copyright notice that you may distribute
 * with programs based on this work.
 * 
 * This program is distributed in the hope that it will be useful,
 * but WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
 * GNU Lesser General Public License for more details.
 * 
 * You should have received a copy of the GNU Lesser General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA  02111-1307, USA.
 *
 */

#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;
    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);

                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:	1833
Committed:	Thu Dec 2 16:53:56 2004 UTC (19 years, 9 months ago) by tim
File size:	5602 byte(s)
Log Message:	oopse get built
#	User	Rev	Content
1	tim	1769	/*
2			* Copyright (C) 2000-2004 Object Oriented Parallel Simulation Engine (OOPSE) project
3			*
4			* Contact: oopse@oopse.org
5			*
6			* This program is free software; you can redistribute it and/or
7			* modify it under the terms of the GNU Lesser General Public License
8			* as published by the Free Software Foundation; either version 2.1
9			* of the License, or (at your option) any later version.
10			* All we ask is that proper credit is given for our work, which includes
11			* - but is not limited to - adding the above copyright notice to the beginning
12			* of your source code files, and to any copyright notice that you may distribute
13			* with programs based on this work.
14			*
15			* This program is distributed in the hope that it will be useful,
16			* but WITHOUT ANY WARRANTY; without even the implied warranty of
17			* MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
18			* GNU Lesser General Public License for more details.
19			*
20			* You should have received a copy of the GNU Lesser General Public License
21			* along with this program; if not, write to the Free Software
22			* Foundation, Inc., 59 Temple Place - Suite 330, Boston, MA 02111-1307, USA.
23			*
24			*/
25	tim	1833
26	tim	1769	#include "types/DirectionalAtomType.hpp"
27	tim	1833	#include "UseTheForce/DarkSide/dipole_interface.h"
28			#include "UseTheForce/DarkSide/sticky_interface.h"
29			#include "utils/simError.h"
30	tim	1769	namespace oopse {
31
32			void DirectionalAtomType::complete() {
33
34	tim	1770	//
35	tim	1769	AtomType::complete();
36
37			int isError;
38			GenericData* data;
39
40	tim	1813	//setup dipole atom type in fortran side
41	tim	1769	if (isDipole()) {
42			data = getPropertyByName("Dipole");
43			if (data != NULL) {
44			DoubleGenericData* doubleData= dynamic_cast<DoubleGenericData*>(data);
45
46			if (doubleData != NULL) {
47			double dipole = doubleData->getData();
48
49	tim	1787	newDipoleType(&atp.ident, &dipole, &isError);
50	tim	1769	if (isError != 0) {
51			sprintf( painCave.errMsg,
52			"Fortran rejected newDipoleType\n");
53			painCave.severity = OOPSE_ERROR;
54			painCave.isFatal = 1;
55			simError();
56			}
57
58			} else {
59			sprintf( painCave.errMsg,
60			"Can not cast GenericData to DoubleGenericData\n");
61			painCave.severity = OOPSE_ERROR;
62			painCave.isFatal = 1;
63			simError();
64			}
65			} else {
66			sprintf( painCave.errMsg, "Can not find Dipole Parameters\n");
67			painCave.severity = OOPSE_ERROR;
68			painCave.isFatal = 1;
69			simError();
70			}
71			}
72
73	tim	1813	//setup quadrupole atom type in fortran side
74			if (isQuadrupole()) {
75			data = getPropertyByName("Quadrupole");
76			if (data != NULL) {
77			Vector3dGenericData* vector3dData= dynamic_cast<Vector3dGenericData*>(data);
78
79			if (vector3dData != NULL) {
80			Vector3d diagElem= vector3dData->getData();
81			Mat3x3d Q;
82	tim	1833	Q(0, 0) = diagElem[0];
83			Q(1, 1) = diagElem[1];
84			Q(2, 2) = diagElem[2];
85	tim	1813
86			//newQuadrupoleType(&atp.ident, Q->getArrayPointer, &isError);
87			if (isError != 0) {
88			sprintf( painCave.errMsg,
89			"Fortran rejected newQuadrupoleType\n");
90			painCave.severity = OOPSE_ERROR;
91			painCave.isFatal = 1;
92			simError();
93			}
94
95			} else {
96			sprintf( painCave.errMsg,
97			"Can not cast GenericData to Vector3dGenericData\n");
98			painCave.severity = OOPSE_ERROR;
99			painCave.isFatal = 1;
100			simError();
101			}
102			} else {
103			sprintf( painCave.errMsg, "Can not find Quadrupole Parameters\n");
104			painCave.severity = OOPSE_ERROR;
105			painCave.isFatal = 1;
106			simError();
107			}
108
109			}
110
111			//setup sticky atom type in fortran side
112	tim	1769	if (isSticky()) {
113			data = getPropertyByName("Sticky");
114			if (data != NULL) {
115	tim	1770	StickyParamGenericData* stickyData = dynamic_cast<StickyParamGenericData*>(data);
116	tim	1769
117			if (stickyData != NULL) {
118			StickyParam stickyParam = stickyData->getData();
119
120	tim	1833	/*@todo change fortran interface /
121			//makeStickyType(&atp.ident, &stickyParam.w0, &stickyParam.v0, &stickyParam.v0p, &stickyParam.rl,
122			// &stickyParam.ru, &stickyParam.rlp, &stickyParam.rup);
123
124	tim	1769	if (isError != 0) {
125			sprintf( painCave.errMsg,
126			"Fortran rejected newLJtype\n");
127			painCave.severity = OOPSE_ERROR;
128			painCave.isFatal = 1;
129			simError();
130			}
131
132			} else {
133			sprintf( painCave.errMsg,
134			"Can not cast GenericData to StickyParam\n");
135			painCave.severity = OOPSE_ERROR;
136			painCave.isFatal = 1;
137			simError();
138			}
139			} else {
140			sprintf( painCave.errMsg, "Can not find Parameters for Sticky\n");
141			painCave.severity = OOPSE_ERROR;
142			painCave.isFatal = 1;
143			simError();
144			}
145			}
146
147	tim	1813	//setup GayBerne type in fortran side
148	tim	1769
149			}
150
151
152			} //end namespace oopse