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root/OpenMD/trunk/src/brains/fSimulation.h
Revision: 580
Committed: Tue Aug 30 18:23:50 2005 UTC (19 years, 8 months ago) by chrisfen
Content type: text/plain
File size: 1453 byte(s)
Log Message:
made some changes for implementing the wolf potential

File Contents

# User Rev Content
1 gezelter 2 #ifdef __C
2 gezelter 246
3 gezelter 2 #ifndef __FSIMULATION
4 gezelter 246
5 gezelter 2 #define __FSIMULATION
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.
10     */
11     typedef struct{
12     double dielect;
13     int SIM_uses_PBC;
14 gezelter 141 int SIM_uses_DirectionalAtoms;
15     int SIM_uses_LennardJones;
16     int SIM_uses_Electrostatics;
17     int SIM_uses_Charges;
18     int SIM_uses_Dipoles;
19     int SIM_uses_Sticky;
20 chrisfen 523 int SIM_uses_StickyPower;
21 gezelter 141 int SIM_uses_GayBerne;
22     int SIM_uses_EAM;
23     int SIM_uses_Shapes;
24     int SIM_uses_FLARB;
25 gezelter 2 int SIM_uses_RF;
26 chrisfen 580 int SIM_uses_UW;
27     int SIM_uses_DW;
28 gezelter 2 } simtype;
29 tim 564 #endif /*__FSIMULATION*/
30     #endif /*__C*/
31 gezelter 2
32     #ifdef __FORTRAN90
33    
34 gezelter 507 type, public :: simtype
35     PRIVATE
36     SEQUENCE
37     !! Dielectric Constant for reaction field
38     real ( kind = dp ) :: dielect = 0.0_dp
39     !! Periodic Boundry Conditions
40     logical :: SIM_uses_PBC
41     logical :: SIM_uses_DirectionalAtoms
42     logical :: SIM_uses_LennardJones
43     logical :: SIM_uses_Electrostatics
44     logical :: SIM_uses_Charges
45     logical :: SIM_uses_Dipoles
46     logical :: SIM_uses_Sticky
47 chrisfen 523 logical :: SIM_uses_StickyPower
48 gezelter 507 logical :: SIM_uses_GayBerne
49     logical :: SIM_uses_EAM
50     logical :: SIM_uses_Shapes
51     logical :: SIM_uses_FLARB
52     logical :: SIM_uses_RF
53 chrisfen 580 logical :: SIM_uses_UW
54     logical :: SIM_uses_DW
55 gezelter 507 end type simtype
56    
57 gezelter 2 #endif
58 gezelter 507