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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/fSimulation.h
Revision: 325
Committed: Wed Mar 12 19:10:54 2003 UTC (21 years, 6 months ago) by gezelter
Content type: text/plain
File size: 1273 byte(s)
Log Message:
Massive rewrite

File Contents

# Content
1 #ifdef __C
2 #ifndef __FSIMULATION
3 #define __FSIMULATION
4 /** This header provides dual access for the simulation structure between
5 fortran and C for the simtype structure. NOTE: Sequence of struct
6 components must match between C and fortran and in general be packed
7 double,int,char.
8 */
9 typedef struct{
10 double box[3];
11 double rlist;
12 double rcut;
13 double rrf;
14 double rt;
15 int SIM_uses_PBC;
16 int SIM_uses_LJ;
17 int SIM_uses_sticky;
18 int SIM_uses_dipoles;
19 int SIM_uses_RF;
20 int SIM_uses_GB;
21 int SIM_uses_EAM;
22 } simtype;
23 #endif //__FSIMULATION
24 #endif //__C
25
26 #ifdef __FORTRAN90
27
28 type, public :: simtype
29 PRIVATE
30 SEQUENCE
31 !! Periodic Box
32 real ( kind = dp ), dimension(3) :: box
33 !! List Cutoff
34 real ( kind = dp ) :: rlist = 0.0_dp
35 !! Radial cutoff
36 real ( kind = dp ) :: rcut = 0.0_dp
37 !! Reaction Field sphere radius
38 real ( kind = dp ) :: rrf = 0.0_dp
39 !! Taper radius for dipole and reaction field switching function
40 real ( kind = dp ) :: rt = 0.0_dp
41 !! Periodic Boundry Conditions
42 logical :: SIM_uses_PBC
43 logical :: SIM_uses_LJ
44 logical :: SIM_uses_sticky
45 logical :: SIM_uses_dipoles
46 logical :: SIM_uses_RF
47 logical :: SIM_uses_GB
48 logical :: SIM_uses_EAM
49 end type simtype
50 #endif