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Adam's changes
[unres.git]
/
source
/
wham
/
src-restraints-DFA
/
dfa.F
diff --git
a/source/wham/src-restraints-DFA/dfa.F
b/source/wham/src-restraints-DFA/dfa.F
index
576910c
..
b157520
100644
(file)
--- a/
source/wham/src-restraints-DFA/dfa.F
+++ b/
source/wham/src-restraints-DFA/dfa.F
@@
-1085,10
+1085,12
@@
c end of sheet energy and force
c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
enddo
c write(*,*)'SHETF:',shetfx(j),shetfy(j),shetfz(j)
enddo
+ write (2,*) "vbeta",vbeta," beta_inc",beta_inc
vbeta=vbeta*beta_inc
enebet=vbeta
edfabeta=enebet
vbeta=vbeta*beta_inc
enebet=vbeta
edfabeta=enebet
+ write (2,*) "vbeta",vbeta," enebet",enebet," edfabeta",edfabeta
do j=1,nca
gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
do j=1,nca
gdfab(1,j+ishiftca)=gdfab(1,j+ishiftca)-shetfx(j)
gdfab(2,j+ishiftca)=gdfab(2,j+ishiftca)-shetfy(j)
@@
-2187,6
+2189,7
@@
c
vbeta=0.0D0
vbetp=0.0D0
vbetm=0.0D0
vbeta=0.0D0
vbetp=0.0D0
vbetm=0.0D0
+ write (2,*) "vbeta",vbeta
do i=1,inb-7
do j=i+4,inb-3
do i=1,inb-7
do j=i+4,inb-3
@@
-2267,9
+2270,9
@@
cd yshe2=0
dtmp2 = y+yy2+yshe2
dtmp3 = y+yy1+yy2+yshe1+yshe2
dtmp2 = y+yy2+yshe2
dtmp3 = y+yy1+yy2+yshe1+yshe2
-C write(*,*)'1', i,j,dtmp1,dtmp2,dtmp3
-C write(*,*)'2', y,yy1,yy2
-C write(*,*)'3', yshe1,yshe2
+ write(2,*)'1', i,j,dtmp1,dtmp2,dtmp3
+ write(2,*)'2', y,yy1,yy2
+ write(2,*)'3', yshe1,yshe2
cc if (dtmp3.le.-35.0d0) then
c vbetap(i,j)=-dp45*exp(dtmp3)
cc if (dtmp3.le.-35.0d0) then
c vbetap(i,j)=-dp45*exp(dtmp3)
@@
-2396,7
+2399,9
@@
c vbetam2(i,j)=-r_pair_mat(i+2,j+1)*exp(y+yy2+yshe2)
uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
uup = vbetap(i,j)+vbetap1(i,j)+vbetap2(i,j)
uum = vbetam(i,j)+vbetam1(i,j)+vbetam2(i,j)
-c write(*,*) 'uup,uum:', uup, uum
+ write(2,*) 'uup,uum:', uup, uum
+ write (2,*) "vbetap1",vbetap1(i,j)," vbetap2",vbetap2(i,j)
+ write (2,*) "vbeta",vbeta
c uup=vbetap1(i,j)+vbetap2(i,j)
c uum=vbetam1(i,j)+vbetam2(i,j)
c uup=vbetap1(i,j)+vbetap2(i,j)
c uum=vbetam1(i,j)+vbetam2(i,j)
@@
-2405,6
+2410,8
@@
c uum=vbetam1(i,j)+vbetam2(i,j)
vbetp=vbetp+uup
vbetm=vbetm+uum
vbeta=vbeta+vbet(i,j)
vbetp=vbetp+uup
vbetm=vbetm+uum
vbeta=vbeta+vbet(i,j)
+ write (2,*) "i",i," j",j," vbet",vbet(i,j),
+ & " vbeta",vbeta
ci elseif(istrand(i,j).eq.0)then
ci vbet(i,j)=0
ci elseif(istrand(i,j).eq.0)then
ci vbet(i,j)=0