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root/group/trunk/OOPSE_old/src/mdtools/libmdCode/fSimulation.h
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Comparing trunk/OOPSE_old/src/mdtools/libmdCode/fSimulation.h (file contents):
Revision 309 by gezelter, Mon Mar 10 23:19:23 2003 UTC vs.
Revision 312 by gezelter, Tue Mar 11 17:46:18 2003 UTC

# Line 1 | Line 1
1   #ifdef __C
2   #ifndef __FSIMULATION
3   #define __FSIMULATION
4 < /** This header provides dual access for the simulation structure between fortran and C
5 <    for the simtype structure. NOTE: Sequence of struct components must match between
6 <    C and fortran and in general be packed double,int,char.
7 < */
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;
# Line 12 | Line 13 | typedef  struct{
13    double rlistsq;
14    double rcutsq;
15    double rcut6;
16 +  double rrf;
17 +  double rt;
18    int natoms;
19    int usePBC;
20    int do_stress;
# Line 23 | Line 26 | typedef  struct{
26  
27   #ifdef  __FORTRAN90
28  
29 < integer, parameter :: string_len = 100
30 <
31 <  type, public :: simtype
32 <     PRIVATE
33 <     SEQUENCE
34 < !! Periodic Box    
35 <     real ( kind = dp ), dimension(3) :: box
36 < !! List Cutoff    
37 <     real ( kind = dp ) :: rlist = 0.0_dp
38 < !! Radial cutoff
39 <     real ( kind = dp ) :: rcut  = 0.0_dp
40 < !! List cutoff squared
41 <     real ( kind = dp ) :: rlistsq = 0.0_dp
42 < !! Radial Cutoff squared
43 <     real ( kind = dp ) :: rcutsq  = 0.0_dp
44 < !! Radial Cutoff^6
45 <     real ( kind = dp ) :: rcut6  = 0.0_dp
46 < !! Number of particles on this processor
47 <     integer :: nLRparticles
48 < !! Periodic Boundry Conditions
49 <     logical :: use_pbc
50 < !! Calculate stress tensor and virial?
51 <     logical :: do_stress
52 < !! Ensemble must be defined inside of C
53 <     character(len = string_len) :: ensemble
54 < !! Mixing Rules must be defined inside of C
55 <     character(len = string_len) :: mixingRule
56 <  end type simtype
29 > integer, parameter :: string_len = 100
30 > type, public :: simtype
31 >   PRIVATE
32 >   SEQUENCE
33 >   !! Periodic Box    
34 >   real ( kind = dp ), dimension(3) :: box
35 >   !! List Cutoff    
36 >   real ( kind = dp ) :: rlist = 0.0_dp
37 >   !! Radial cutoff
38 >   real ( kind = dp ) :: rcut  = 0.0_dp
39 >   !! List cutoff squared
40 >   real ( kind = dp ) :: rlistsq = 0.0_dp
41 >   !! Radial Cutoff squared
42 >   real ( kind = dp ) :: rcutsq  = 0.0_dp
43 >   !! Radial Cutoff^6
44 >   real ( kind = dp ) :: rcut6  = 0.0_dp
45 >   !! Reaction Field sphere radius
46 >   real ( kind = dp ) :: rrf  = 0.0_dp
47 >   !! Taper radius for dipole and reaction field switching function
48 >   real ( kind = dp ) :: rt  = 0.0_dp
49 >   !! Number of particles on this processor
50 >   integer :: nLRparticles
51 >   !! Periodic Boundry Conditions
52 >   logical :: use_pbc
53 >   !! Calculate stress tensor and virial?
54 >   logical :: do_stress
55 >   !! Ensemble must be defined inside of C
56 >   character(len = string_len) :: ensemble
57 >   !! Mixing Rules must be defined inside of C
58 >   character(len = string_len) :: mixingRule
59 > end type simtype
60   #endif

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