#
# pph3 with amber-like Ph groups
# check of gradients by finite difference
#
z_create zmatrix=z {
zmatrix
x
x   1   1.0
p   1   rhp  2   90.0
c   3   pc1  1    cpr  2  tcr1
c   4   cc   3    ccp1  1  ttw1
c   5   cc   4    a120  3  tfl1
c   6   cc   5    a120  4  t0
c   7   cc   6    a120  5  t0
c   8   cc   7    a120  6  t0
h   5   ch   4    a120  3  t0
h   6   ch   5    a120  4  t180
h   7   ch   6    a120  5  t180
h   8   ch   7    a120  6  t180
h   9   ch   8    a120  7  t180
c   3   pc2  1    cpr  2  tcr2
c  15   cc   3    ccp2  1  ttw2
c  16   cc  15    a120  3  tfl2
c  17   cc  16    a120 15  t0
c  18   cc  17    a120 16  t0
c  19   cc  18    a120 17  t0
h  16   ch  15    a120  3  t0
h  17   ch  16    a120 15  t180
h  18   ch  17    a120 16  t180
h  19   ch  18    a120 17  t180
h  20   ch  19    a120 18  t180
c   3   pc3 1     cpr  2  tcr3
c  26   cc   3    ccp3  1  ttw3
c  27   cc  26    a120  3  tfl3
c  28   cc  27    a120 26  t0
c  29   cc  28    a120 27  t0
c  30   cc  29    a120 28  t0
h  27   ch  26    a120  3  t0
h  28   ch  27    a120 26  t180
h  29   ch  28    a120 27  t180
h  30   ch  29    a120 28  t180
h  31   ch  30    a120 29  t180
variables
ttw1 135.0
ttw2 135.0
ttw3 135.0
cpr 120.0
tcr1 50.0
tcr2 170.0
tcr3 -80.0
pc1 3.468153
pc2 3.488024
pc3 3.471978
ccp1 120.152760
ccp2 123.554531
ccp3 122.667971
tfl1 180.506127
tfl2 186.478771
tfl3 -183.059865
ch 2.001174
cc 2.596695
constants
rhp 4.451659
a120 120.0
t0     0.0
t180 180.0
end
}
#
read_input ff {
query ci "ipso c" 
supergroup c
target c
atom p 
connect 1 2
endquery
declare hdum
bond  p  c  1000    1.6
bond  c  c  1000    1.3
bond  c  h  1000    1.0
angle c   c   c   100  120
angle c   c   h   100  120
angle c   c   p   100  120
angle c   p   c     100 120 
vdw  h  h     2500  1000000
vdw  c  c     2500  1000000
vdw  h  c     2500  1000000
htor    c c c c  100   0.0  i-j-k-l
htor p    c c c  100 180.0  i-j-k-l
htor hdum c c c  100 180.0  i-j-k-l
charge p   0.3
charge ci -0.1
charge h   0.15
charge c  -0.15
}
#
ztoc zmatrix=z coords=c
# mm.init mm_defs=ff coords=c
#exit
#
set res [ no_gradcheck function=copt : { theory= dl_poly : {mm_defs=ff debug_memory=yes debug_times=no } coords=c }  del=0.001 ]
#
catch {memory active memory.txt }

times


# -------- Check result ----------
set count 0
foreach value $res {
    if { abs ($value) > 1.0e-4 } {incr count }
}

if { $count != 0 } {
   chemerr "Failed ... $count gradients wrong" 
} else {
   return "OK"
}