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root/OpenMD/branches/development/src/brains/fSimulation.h

Comparing:
trunk/src/brains/fSimulation.h (file contents), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/brains/fSimulation.h (file contents), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

#	Line 1 | Line 1
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
1	>	#ifdef __OPENMD_C
2
3		#ifndef __FSIMULATION
4
#	Line 47 | Line 6
6		/** This header provides dual access for the simulation structure between
7		fortran and C for the simtype structure. NOTE: Sequence of struct
8		components must match between C and fortran and in general be packed
9	<	double,int,char.
9	>	RealType,int,char.
10		*/
11		typedef  struct{
53	–	double dielect;
12		int SIM_uses_PBC;
13		int SIM_uses_DirectionalAtoms;
14		int SIM_uses_LennardJones;
#	Line 58 | Line 16 | typedef  struct{
16		int SIM_uses_Charges;
17		int SIM_uses_Dipoles;
18		int SIM_uses_Sticky;
19	+	int SIM_uses_StickyPower;
20		int SIM_uses_GayBerne;
21		int SIM_uses_EAM;
22		int SIM_uses_Shapes;
23		int SIM_uses_FLARB;
24		int SIM_uses_RF;
25	+	int SIM_uses_SF;
26	+	int SIM_uses_SP;
27	+	int SIM_uses_SC;
28	+	int SIM_uses_MNM;
29	+	int SIM_uses_BoxDipole;
30	+	int SIM_uses_AtomicVirial;
31		} simtype;
32	<	#endif //__FSIMULATION
33	<	#endif //__C
32	>	#endif /*__FSIMULATION*/
33	>	#endif /*__OPENMD_C*/
34
35		#ifdef  __FORTRAN90
36
37	<	type, public :: simtype
38	<	PRIVATE
39	<	SEQUENCE
40	<	!! Dielectric Constant for reaction field
41	<	real ( kind = dp ) :: dielect = 0.0_dp
42	<	!! Periodic Boundry Conditions
43	<	logical :: SIM_uses_PBC
44	<	logical :: SIM_uses_DirectionalAtoms
45	<	logical :: SIM_uses_LennardJones
46	<	logical :: SIM_uses_Electrostatics
47	<	logical :: SIM_uses_Charges
48	<	logical :: SIM_uses_Dipoles
49	<	logical :: SIM_uses_Sticky
50	<	logical :: SIM_uses_GayBerne
51	<	logical :: SIM_uses_EAM
52	<	logical :: SIM_uses_Shapes
53	<	logical :: SIM_uses_FLARB
54	<	logical :: SIM_uses_RF
55	<	end type simtype
56	<	#endif
37	>	type, public :: simtype
38	>	PRIVATE
39	>	SEQUENCE
40	>	!! Periodic Boundry Conditions
41	>	logical :: SIM_uses_PBC
42	>	logical :: SIM_uses_DirectionalAtoms
43	>	logical :: SIM_uses_LennardJones
44	>	logical :: SIM_uses_Electrostatics
45	>	logical :: SIM_uses_Charges
46	>	logical :: SIM_uses_Dipoles
47	>	logical :: SIM_uses_Sticky
48	>	logical :: SIM_uses_StickyPower
49	>	logical :: SIM_uses_GayBerne
50	>	logical :: SIM_uses_EAM
51	>	logical :: SIM_uses_Shapes
52	>	logical :: SIM_uses_FLARB
53	>	logical :: SIM_uses_RF
54	>	logical :: SIM_uses_SF
55	>	logical :: SIM_uses_SP
56	>	logical :: SIM_uses_SC
57	>	logical :: SIM_uses_MNM
58	>	logical :: SIM_uses_BoxDipole
59	>	logical :: SIM_uses_AtomicVirial
60	>	end type simtype
61
62	+	#endif
63	+

Comparing:
trunk/src/brains/fSimulation.h (property svn:keywords), Revision 246 by gezelter, Wed Jan 12 22:41:40 2005 UTC vs.
branches/development/src/brains/fSimulation.h (property svn:keywords), Revision 1465 by chuckv, Fri Jul 9 23:08:25 2010 UTC

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