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WHAM for Lorentzian like constrains fixed - DEBUG OFF
author
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 21 Jul 2015 05:57:41 +0000
(07:57 +0200)
committer
Adam Sieradzan
<adasko@piasek4.chem.univ.gda.pl>
Tue, 21 Jul 2015 05:57:41 +0000
(07:57 +0200)
source/unres/src_MD-M/energy_p_new_barrier.F
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source/wham/src-M/energy_p_new.F
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source/wham/src-M/parmread.F
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source/wham/src-M/read_dist_constr.F
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diff --git
a/source/unres/src_MD-M/energy_p_new_barrier.F
b/source/unres/src_MD-M/energy_p_new_barrier.F
index
745f7d5
..
131e817
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new_barrier.F
@@
-4090,6
+4090,7
@@
C
do i=1,3
ggg(i)=0.0d0
enddo
do i=1,3
ggg(i)=0.0d0
enddo
+C write (iout,*) ,"link_end",link_end,constr_dist
cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
cd write(iout,*)'link_start=',link_start,' link_end=',link_end
if (link_end.eq.0) return
cd write(iout,*)'edis: nhpb=',nhpb,' fbr=',fbr
cd write(iout,*)'link_start=',link_start,' link_end=',link_end
if (link_end.eq.0) return
@@
-4129,6
+4130,8
@@
c Restraints from contact prediction
& *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
+ if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+ & 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))
@@
-4169,6
+4172,8
@@
C target distance.
& *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
+ if (energy_dec) write (iout,'(a6,2i5,3f8.3)') "edisl",ii,jj,
+ & 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))
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))
diff --git
a/source/wham/src-M/parmread.F
b/source/wham/src-M/parmread.F
index
819e46c
..
4f5ae04
100644
(file)
--- a/
source/wham/src-M/parmread.F
+++ b/
source/wham/src-M/parmread.F
@@
-141,6
+141,7
@@
c
wbond=ww(18)
wsccor=ww(19)
whpb=ww(15)
wbond=ww(18)
wsccor=ww(19)
whpb=ww(15)
+ wstrain=ww(15)
endif
call card_concat(controlcard,.false.)
endif
call card_concat(controlcard,.false.)
diff --git
a/source/wham/src-M/read_dist_constr.F
b/source/wham/src-M/read_dist_constr.F
index
a97f797
..
27fe63a
100644
(file)
--- a/
source/wham/src-M/read_dist_constr.F
+++ b/
source/wham/src-M/read_dist_constr.F
@@
-110,7
+110,13
@@
C & nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
endif
if (forcon(nhpb+1).gt.0.0d0) then
nhpb=nhpb+1
- dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+ if (ibecarb(i).gt.0) then
+ ihpb(i)=ihpb(i)+nres
+ jhpb(i)=jhpb(i)+nres
+ endif
+ if (dhpb(nhpb).eq.0.0d0)
+ & dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
+C dhpb(nhpb)=dist(ihpb(nhpb),jhpb(nhpb))
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
endif
write (iout,'(a,3i5,f8.2,f10.1)') "+dist.constr ",
& nhpb,ihpb(nhpb),jhpb(nhpb),dhpb(nhpb),forcon(nhpb)
endif