41 |
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|
42 |
INTEGER I,J,K |
INTEGER I,J,K |
43 |
_RL lig, FeL |
_RL lig, FeL |
44 |
|
_RL tmpfe |
45 |
|
|
46 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc |
47 |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc |
CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCc |
62 |
DO k=1,Nr |
DO k=1,Nr |
63 |
IF (hFacC(i,j,k,bi,bj) .GT. 0. _d 0) THEN |
IF (hFacC(i,j,k,bi,bj) .GT. 0. _d 0) THEN |
64 |
|
|
65 |
C Ligand,FeL,Fe calculation |
#ifdef DIC_NO_NEG |
66 |
|
tmpfe=max(0. _d0 , fe (i,j,k,bi,bj)) |
67 |
|
#else |
68 |
|
tmpfe=fe (i,j,k,bi,bj) |
69 |
|
#endif |
70 |
|
|
71 |
lig=(-ligand_stab*fe (i,j,k,bi,bj)+ |
C Ligand,FeL,Fe calculation |
72 |
|
lig=(-ligand_stab*tmpfe + |
73 |
& ligand_stab*ligand_tot-1. _d 0 |
& ligand_stab*ligand_tot-1. _d 0 |
74 |
& +((ligand_stab*fe (i,j,k,bi,bj) |
& +((ligand_stab*tmpfe |
75 |
& -ligand_stab*ligand_tot+1. _d 0)**2 |
& -ligand_stab*ligand_tot+1. _d 0)**2 |
76 |
& +4. _d 0*ligand_stab*ligand_tot)**0.5 _d 0 |
& +4. _d 0*ligand_stab*ligand_tot)**0.5 _d 0 |
77 |
& )/(2. _d 0*ligand_stab) |
& )/(2. _d 0*ligand_stab) |
78 |
|
|
79 |
FeL = ligand_tot-lig |
FeL = ligand_tot-lig |
80 |
freefe(i,j,k,bi,bj) = fe (i,j,k,bi,bj)-FeL |
if (tmpfe.eq.0. _d 0) then |
81 |
|
freefe(i,j,k,bi,bj) = tmpfe -FeL |
82 |
|
else |
83 |
|
freefe(i,j,k,bi,bj) = 0. _d 0 |
84 |
|
endif |
85 |
#ifdef MINFE |
#ifdef MINFE |
86 |
#ifdef AD_SAFE |
#ifdef AD_SAFE |
87 |
thx=freefe(i,j,k,bi,bj) |
thx=freefe(i,j,k,bi,bj) |