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WHAM for Lorentzian like constrains fixed - DEBUG OFF
[unres.git]
/
source
/
wham
/
src-M
/
energy_p_new.F
diff --git
a/source/wham/src-M/energy_p_new.F
b/source/wham/src-M/energy_p_new.F
index
f184eed
..
8cf29b2
100644
(file)
--- a/
source/wham/src-M/energy_p_new.F
+++ b/
source/wham/src-M/energy_p_new.F
@@
-2953,7
+2953,7
@@
C
ehpb=0.0D0
cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
cd print *,'link_start=',link_start,' link_end=',link_end
ehpb=0.0D0
cd print *,'edis: nhpb=',nhpb,' fbr=',fbr
cd print *,'link_start=',link_start,' link_end=',link_end
- write(iout,*) link_end, "link_end"
+C write(iout,*) link_end, "link_end"
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
if (link_end.eq.0) return
do i=link_start,link_end
C If ihpb(i) and jhpb(i) > NRES, this is a SC-SC distance, otherwise a
@@
-2972,7
+2972,7
@@
C 24/11/03 AL: SS bridges handled separately because of introducing a specific
C distance and angle dependent SS bond potential.
C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
C & iabs(itype(jjj)).eq.1) then
C distance and angle dependent SS bond potential.
C if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
C & iabs(itype(jjj)).eq.1) then
- write(iout,*) constr_dist,"const"
+C write(iout,*) constr_dist,"const"
if (.not.dyn_ss .and. i.le.nss) then
if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
& iabs(itype(jjj)).eq.1) then
if (.not.dyn_ss .and. i.le.nss) then
if (ii.gt.nres .and. iabs(itype(iii)).eq.1 .and.
& iabs(itype(jjj)).eq.1) then
@@
-2989,7
+2989,9
@@
C & *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
& *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
fac=fordepth(i)**4.0d0
& *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
& *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
fac=fordepth(i)**4.0d0
& *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
- write(iout,*) ehpb,"atu?"
+C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C & ehpb,fordepth(i),dd
+C write(iout,*) ehpb,"atu?"
C ehpb,"tu?"
C fac=fordepth(i)**4.0d0
C & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
C ehpb,"tu?"
C fac=fordepth(i)**4.0d0
C & *rlornmr1prim(dd,dhpb(i),dhpb1(i),forcon(i))/dd
@@
-3025,9
+3027,9
@@
C
ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
enddo
else !ii.gt.nres
ghpbc(k,iii)=ghpbc(k,iii)-ggg(k)
enddo
else !ii.gt.nres
- write(iout,*) "before"
+C write(iout,*) "before"
dd=dist(ii,jj)
dd=dist(ii,jj)
- write(iout,*) "after",dd
+C write(iout,*) "after",dd
if (constr_dist.eq.11) then
ehpb=ehpb+fordepth(i)**4.0d0
& *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
if (constr_dist.eq.11) then
ehpb=ehpb+fordepth(i)**4.0d0
& *rlornmr1(dd,dhpb(i),dhpb1(i),forcon(i))
@@
-3036,7
+3038,10
@@
C
C ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
C fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
C print *,ehpb,"tu?"
C ehpb=ehpb+fordepth(i)**4*rlornmr1(dd,dhpb(i),dhpb1(i))
C fac=fordepth(i)**4*rlornmr1prim(dd,dhpb(i),dhpb1(i))/dd
C print *,ehpb,"tu?"
- write(iout,*) ehpb,"btu?",dd,dhpb(i),dhpb1(i),fordepth(i)
+C write(iout,*) ehpb,"btu?",
+C & dd,dhpb(i),dhpb1(i),fordepth(i),forcon(i)
+C write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+C & ehpb,fordepth(i),dd
else
if (dhpb1(i).gt.0.0d0) then
ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
else
if (dhpb1(i).gt.0.0d0) then
ehpb=ehpb+2*forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))