src/brains/fSimulation.h

 /*
 * 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.
 */
 
#ifdef __C

#ifndef __FSIMULATION

#define __FSIMULATION
/** This header provides dual access for the simulation structure between 
    fortran and C for the simtype structure. NOTE: Sequence of struct 
    components must match between C and fortran and in general be packed 
    double,int,char. 
*/
typedef  struct{
  double dielect;
  int SIM_uses_PBC;
  int SIM_uses_DirectionalAtoms;
  int SIM_uses_LennardJones;
  int SIM_uses_Electrostatics;
  int SIM_uses_Charges;
  int SIM_uses_Dipoles;
  int SIM_uses_Sticky;
  int SIM_uses_GayBerne;
  int SIM_uses_EAM;
  int SIM_uses_Shapes;
  int SIM_uses_FLARB;
  int SIM_uses_RF;
} simtype;
#endif //__FSIMULATION
#endif //__C

#ifdef  __FORTRAN90

type, public :: simtype
   PRIVATE
   SEQUENCE
   !! Dielectric Constant for reaction field
   real ( kind = dp ) :: dielect = 0.0_dp
   !! Periodic Boundry Conditions
   logical :: SIM_uses_PBC
   logical :: SIM_uses_DirectionalAtoms
   logical :: SIM_uses_LennardJones
   logical :: SIM_uses_Electrostatics
   logical :: SIM_uses_Charges
   logical :: SIM_uses_Dipoles
   logical :: SIM_uses_Sticky
   logical :: SIM_uses_GayBerne
   logical :: SIM_uses_EAM
   logical :: SIM_uses_Shapes
   logical :: SIM_uses_FLARB
   logical :: SIM_uses_RF
end type simtype
#endif

Revision:	1930
Committed:	Wed Jan 12 22:41:40 2005 UTC (19 years, 5 months ago) by gezelter
Content type:	text/plain
File size:	3346 byte(s)
Log Message:	merging new_design branch into OOPSE-2.0
#	Content
1	/*
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	#ifdef __C
43
44	#ifndef __FSIMULATION
45
46	#define __FSIMULATION
47	/** This header provides dual access for the simulation structure between
48	fortran and C for the simtype structure. NOTE: Sequence of struct
49	components must match between C and fortran and in general be packed
50	double,int,char.
51	*/
52	typedef struct{
53	double dielect;
54	int SIM_uses_PBC;
55	int SIM_uses_DirectionalAtoms;
56	int SIM_uses_LennardJones;
57	int SIM_uses_Electrostatics;
58	int SIM_uses_Charges;
59	int SIM_uses_Dipoles;
60	int SIM_uses_Sticky;
61	int SIM_uses_GayBerne;
62	int SIM_uses_EAM;
63	int SIM_uses_Shapes;
64	int SIM_uses_FLARB;
65	int SIM_uses_RF;
66	} simtype;
67	#endif //__FSIMULATION
68	#endif //__C
69
70	#ifdef __FORTRAN90
71
72	type, public :: simtype
73	PRIVATE
74	SEQUENCE
75	!! Dielectric Constant for reaction field
76	real ( kind = dp ) :: dielect = 0.0_dp
77	!! Periodic Boundry Conditions
78	logical :: SIM_uses_PBC
79	logical :: SIM_uses_DirectionalAtoms
80	logical :: SIM_uses_LennardJones
81	logical :: SIM_uses_Electrostatics
82	logical :: SIM_uses_Charges
83	logical :: SIM_uses_Dipoles
84	logical :: SIM_uses_Sticky
85	logical :: SIM_uses_GayBerne
86	logical :: SIM_uses_EAM
87	logical :: SIM_uses_Shapes
88	logical :: SIM_uses_FLARB
89	logical :: SIM_uses_RF
90	end type simtype
91	#endif
92