forked from m3g/packmol
-
Notifications
You must be signed in to change notification settings - Fork 0
/
computef.f90
220 lines (154 loc) · 5.52 KB
/
computef.f90
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
!
! Written by Leandro Martínez, 2009-2011.
! Copyright (c) 2009-2018, Leandro Martínez, Jose Mario Martinez,
! Ernesto G. Birgin.
!
! Subroutine that computes the function value
!
subroutine computef(n,x,f)
use sizes
use compute_data
use input, only : fix
implicit none
integer :: n, i, j, k, ibox
integer :: ilugan, ilubar, icart, itype, imol, iatom, idatom, &
iboxx, iboxy, iboxz
double precision :: v1(3), v2(3), v3(3)
double precision :: x(n)
double precision :: f,fparc,fplus
double precision :: xtemp, ytemp, ztemp
double precision :: xbar, ybar, zbar
double precision :: beta, gama, teta
! Reset function value
f = 0.d0
frest = 0.d0
fdist = 0.d0
! Reset boxes
if(.not.init1) call resetboxes()
! Transform baricenter and angles into cartesian coordinates
! Computes cartesian coordinates from vector x and coor
ilubar = 0
ilugan = ntotmol*3
icart = 0
do itype = 1, ntype
if(.not.comptype(itype)) then
icart = icart + nmols(itype)*natoms(itype)
else
do imol = 1, nmols(itype)
xbar = x(ilubar+1)
ybar = x(ilubar+2)
zbar = x(ilubar+3)
! Computing the rotation matrix
beta = x(ilugan+1)
gama = x(ilugan+2)
teta = x(ilugan+3)
call eulerrmat(beta,gama,teta,v1,v2,v3)
! Looping over the atoms of this molecule
idatom = idfirst(itype) - 1
do iatom = 1, natoms(itype)
icart = icart + 1
idatom = idatom + 1
! Computing the cartesian coordinates for this atom
call compcart(icart,xbar,ybar,zbar, &
coor(idatom,1),coor(idatom,2),coor(idatom,3), &
v1,v2,v3)
! Adding to f the value relative to constraints for this atom
call comprest(icart,fplus)
f = f + fplus
frest = dmax1(frest,fplus)
if(move) frest_atom(icart) = frest_atom(icart) + fplus
! Putting atoms in their boxes
if(.not.init1) then
xtemp = xcart(icart,1) - sizemin(1)
ytemp = xcart(icart,2) - sizemin(2)
ztemp = xcart(icart,3) - sizemin(3)
iboxx = int(xtemp/boxl(1)) + 1
iboxy = int(ytemp/boxl(2)) + 1
iboxz = int(ztemp/boxl(3)) + 1
if(xtemp.le.0) iboxx = 1
if(ytemp.le.0) iboxy = 1
if(ztemp.le.0) iboxz = 1
if(iboxx.gt.nboxes(1)) iboxx = nboxes(1)
if(iboxy.gt.nboxes(2)) iboxy = nboxes(2)
if(iboxz.gt.nboxes(3)) iboxz = nboxes(3)
! Atom linked list
latomnext(icart) = latomfirst(iboxx,iboxy,iboxz)
latomfirst(iboxx,iboxy,iboxz) = icart
! Box with atoms linked list
if ( .not. hasfree(iboxx,iboxy,iboxz) ) then
hasfree(iboxx,iboxy,iboxz) = .true.
call ijk_to_ibox(iboxx,iboxy,iboxz,ibox)
lboxnext(ibox) = lboxfirst
lboxfirst = ibox
! Add boxes with fixed atoms which are vicinal to this box, and
! are behind
if ( fix ) then
call add_box_behind(iboxx-1,iboxy,iboxz)
call add_box_behind(iboxx,iboxy-1,iboxz)
call add_box_behind(iboxx,iboxy,iboxz-1)
call add_box_behind(iboxx,iboxy-1,iboxz+1)
call add_box_behind(iboxx,iboxy-1,iboxz-1)
call add_box_behind(iboxx-1,iboxy+1,iboxz)
call add_box_behind(iboxx-1,iboxy,iboxz+1)
call add_box_behind(iboxx-1,iboxy-1,iboxz)
call add_box_behind(iboxx-1,iboxy,iboxz-1)
call add_box_behind(iboxx-1,iboxy+1,iboxz+1)
call add_box_behind(iboxx-1,iboxy+1,iboxz-1)
call add_box_behind(iboxx-1,iboxy-1,iboxz+1)
call add_box_behind(iboxx-1,iboxy-1,iboxz-1)
end if
end if
ibtype(icart) = itype
ibmol(icart) = imol
end if
end do
ilugan = ilugan + 3
ilubar = ilubar + 3
end do
end if
end do
if(init1) return
! Minimum distance function evaluation
ibox = lboxfirst
do while( ibox > 0 )
call ibox_to_ijk(ibox,i,j,k)
icart = latomfirst(i,j,k)
do while( icart > 0 )
if(comptype(ibtype(icart))) then
! Interactions inside box
f = f + fparc(icart,latomnext(icart))
! Interactions of boxes that share faces
f = f + fparc(icart,latomfirst(i+1,j,k))
f = f + fparc(icart,latomfirst(i,j+1,k))
f = f + fparc(icart,latomfirst(i,j,k+1))
! Interactions of boxes that share axes
f = f + fparc(icart,latomfirst(i+1,j+1,k))
f = f + fparc(icart,latomfirst(i+1,j,k+1))
f = f + fparc(icart,latomfirst(i+1,j-1,k))
f = f + fparc(icart,latomfirst(i+1,j,k-1))
f = f + fparc(icart,latomfirst(i,j+1,k+1))
f = f + fparc(icart,latomfirst(i,j+1,k-1))
! Interactions of boxes that share vertices
f = f + fparc(icart,latomfirst(i+1,j+1,k+1))
f = f + fparc(icart,latomfirst(i+1,j+1,k-1))
f = f + fparc(icart,latomfirst(i+1,j-1,k+1))
f = f + fparc(icart,latomfirst(i+1,j-1,k-1))
end if
icart = latomnext(icart)
end do
ibox = lboxnext(ibox)
end do
return
end subroutine computef
subroutine add_box_behind(i,j,k)
use sizes
use compute_data
implicit none
integer :: ibox, i, j, k
if ( .not. hasfree(i,j,k) .and. latomfix(i,j,k) /= 0 ) then
hasfree(i,j,k) = .true.
call ijk_to_ibox(i,j,k,ibox)
lboxnext(ibox) = lboxfirst
lboxfirst = ibox
end if
end subroutine add_box_behind