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root/group/trunk/mdtools/md_code/simulation_module.F90
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Comparing trunk/mdtools/md_code/simulation_module.F90 (file contents):
Revision 167 by chuckv, Fri Nov 8 14:21:52 2002 UTC vs.
Revision 284 by chuckv, Tue Feb 25 21:30:09 2003 UTC

# Line 1 | Line 1
1   module simulation
2    use definitions, ONLY :dp
3 + #ifdef IS_MPI
4 +  use mpiSimulation
5 + #endif
6 +
7    implicit none
8    PRIVATE
9  
10 + #define __FORTRAN90
11 + #include "../headers/fsimulation.h"
12  
13 +  type (simtype), public :: thisSim
14 + !! Tag for MPI calculations  
15 +  integer, allocatable, dimension(:) :: tag
16  
17 <  real ( kind = dp ), dimension(3) :: box
17 > #ifdef IS_MPI
18 >  integer, allocatable, dimension(:) :: tag_row
19 >  integer, allocatable, dimension(:) :: tag_column
20 > #endif
21  
22 + !! WARNING: use_pbc hardcoded, fixme
23 +   logical :: setSim = .false.
24  
25 + !! array for saving previous positions for neighbor lists.  
26 +  real( kind = dp ), allocatable,dimension(:,:),save :: q0
27  
12 –  
28  
29 +  public :: wrap
30 +  public :: getBox
31 +  public :: getRcut
32 +  public :: getRlist
33 +  public :: getNlocal
34 +  public :: setSimulation
35 +  public :: isEnsemble
36 +  public :: isPBC
37 +  public :: getStringLen
38 +  public :: returnMixingRules
39 +
40 + !  public :: setRcut
41 +
42 +  interface wrap
43 +     module procedure wrap_1d
44 +     module procedure wrap_3d
45 +  end interface
46 +
47 +  interface getBox
48 +     module procedure getBox_3d
49 +     module procedure getBox_dim
50 +  end interface
51 +
52 +
53 +
54 +
55 +
56 +
57 +
58 +
59 +
60 +
61   contains
62  
63 +  subroutine setSimulation(nLRParticles,box,rlist,rcut,ensemble,mixingRule,use_pbc)
64 +    integer, intent(in) :: nLRParticles
65 +    real(kind = dp ), intent(in), dimension(3) :: box
66 +    real(kind = dp ), intent(in) :: rlist
67 +    real(kind = dp ), intent(in) :: rcut
68 +    character( len = stringLen), intent(in)  :: ensemble
69 +    character( len = stringLen), intent(in)  :: mixingRule
70 +    logical, intent(in) :: use_pbc
71 +    integer :: alloc_stat
72 +    if( setsim ) return  ! simulation is already initialized
73 +    setSim = .true.
74  
75 <  subroutine set_simulation(box,rlist,rcut)
75 >    thisSim%nLRParticles = nLRParticles
76 >    thisSim%box          = box
77 >    thisSim%rlist        = rlist
78 >    thisSIm%rlistsq      = rlist * rlist
79 >    thisSim%rcut         = rcut
80 >    thisSim%rcutsq       = rcut * rcut
81 >    thisSim%rcut6        = thisSim%rcutsq * thisSim%rcutsq * thisSim%rcutsq
82      
83 +    thisSim%ensemble = ensemble
84 +    thisSim%mixingRule = mixingRule
85 +    thisSim%use_pbc = use_pbc
86  
87 +    if (.not. allocated(q0)) then
88 +       allocate(q0(3,nLRParticles),stat=alloc_stat)
89 +    endif
90 +  end subroutine setSimulation
91  
92 <  end subroutine set_simulation
92 >  function getNparticles() result(nparticles)
93 >    integer :: nparticles
94 >    nparticles = thisSim%nLRparticles
95 >  end function getNparticles
96  
97  
24 –
98    subroutine change_box_size(new_box_size)
99      real(kind=dp), dimension(3) :: new_box_size
100  
101 <    box = new_box_size
101 >    thisSim%box = new_box_size
102  
103    end subroutine change_box_size
104  
105  
106 +  function getBox_3d() result(thisBox)
107 +    real( kind = dp ), dimension(3) :: thisBox
108 +    thisBox = thisSim%box
109 +  end function getBox_3d
110 +
111 +  function getBox_dim(dim) result(thisBox)
112 +    integer, intent(in) :: dim
113 +    real( kind = dp ) :: thisBox
114 +
115 +    thisBox = thisSim%box(dim)
116 +  end function getBox_dim
117 +  
118 +
119 +  function wrap_1d(r,dim) result(this_wrap)
120 +    
121 +    
122 +    real( kind = DP ) :: r
123 +    real( kind = DP ) :: this_wrap
124 +    integer           :: dim
125 +    
126 +    if (use_pbc) then
127 +       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
128 +       this_wrap = r - thisSim%box(dim)*nint(r/thisSim%box(dim))
129 +    else
130 +       this_wrap = r
131 +    endif
132 +    
133 +    return
134 +  end function wrap_1d
135 +
136 +  function wrap_3d(r) result(this_wrap)
137 +    real( kind = dp ), dimension(3), intent(in) :: r
138 +    real( kind = dp ), dimension(3) :: this_wrap
139 +
140 +    
141 +    if (this_sim%use_pbc) then
142 +       !     this_wrap = r - box(dim)*dsign(1.0E0_DP,r)*int(abs(r/box(dim)) + 0.5E0_DP)
143 +       this_wrap = r - thisSim%box*nint(r/thisSim%box)
144 +    else
145 +       this_wrap = r
146 +    endif
147 +  end function wrap_3d
148 +
149 +  
150 +
151 +  subroutine getRcut(thisrcut,rcut2,rcut6,status)
152 +    real( kind = dp ), intent(out) :: thisrcut
153 +    real( kind = dp ), intent(out), optional :: rcut2
154 +    real( kind = dp ), intent(out), optional :: rcut6
155 +    integer, optional :: status
156 +
157 +    if (present(status)) status = 0
158 +
159 +    if (.not.setSim ) then
160 +       if (present(status)) status = -1
161 +       return
162 +    end if
163 +    
164 +    thisrcut = thisSim%rcut
165 +    if(present(rcut2)) rcut2 = thisSim%rcutsq
166 +    if(present(rcut6)) rcut6 = thisSim%rcut6
167 +
168 +  end subroutine getRcut
169 +  
170 +  
171 +  
172 +
173 +  subroutine getRlist(thisrlist,rlist2,status)
174 +    real( kind = dp ), intent(out) :: thisrlist
175 +    real( kind = dp ), intent(out), optional :: rlist2
176 +
177 +    integer, optional :: status
178 +
179 +    if (present(status)) status = 0
180 +
181 +    if (.not.setSim ) then
182 +       if (present(status)) status = -1
183 +       return
184 +    end if
185 +    
186 +    thisrlist = thisSim%rlist
187 +    if(present(rlist2)) rlist2 = thisSim%rlistsq
188 +
189 +
190 +  end subroutine getRlist
191 +  
192 +  
193 +
194 + pure function getNlocal() result(nlocal)
195 +    integer :: nlocal
196 +    nlocal = thisSim%nLRparticles
197 +  end function getNlocal
198 +
199 +
200 +  function isEnsemble(this_ensemble) result(is_this_ensemble)
201 +    character(len = *) :: this_ensemble
202 +    logical :: is_this_enemble
203 +    is_this_ensemble = .false.
204 +    if (this_ensemble == thisSim%ensemble) is_this_ensemble = .true.
205 +  end function isEnsemble
206 +
207 +  function returnEnsemble() result(thisEnsemble)
208 +    character (len = len(thisSim%ensemble)) :: thisEnsemble
209 +    thisEnsemble = thisSim%ensemble
210 +  end function returnEnsemble
211 +
212 +  function returnMixingRules() result(thisMixingRule)
213 +    character (len = len(thisSim%ensemble)) :: thisMixingRule
214 +    thisMixingRule = thisSim%MixingRule
215 +  end function returnMixingRules
216 +
217 +  function isPBC() result(PBCset)
218 +    logical :: PBCset
219 +    PBCset = .false.
220 +    if (thisSim%use_pbc) PBCset = .true.
221 +  end function isPBC
222 +
223 +  pure function getStringLen() result (thislen)
224 +    integer :: thislen    
225 +    thislen = string_len
226 +  end function setStringLen
227 +
228   end module simulation

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