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After long DEBUG of energy function
[unres.git]
/
source
/
unres
/
src_MD-M
/
energy_p_new-sep_barrier.F
diff --git
a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index
a080b08
..
7d2d27f
100644
(file)
--- a/
source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/
source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@
-1311,6
+1311,7
@@
cd write(iout,*) 'EE',EE(:,:,i)
cd enddo
cd call check_vecgrad
cd stop
cd enddo
cd call check_vecgrad
cd stop
+C print *,"WCHODZE3"
if (icheckgrad.eq.1) then
do i=1,nres-1
fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
if (icheckgrad.eq.1) then
do i=1,nres-1
fac=1.0d0/dsqrt(scalar(dc(1,i),dc(1,i)))
@@
-1406,6
+1407,12
@@
C
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
+ xmedi=mod(xmedi,boxxsize)
+ if (xmedi.lt.0) xmedi=xmedi+boxxsize
+ ymedi=mod(ymedi,boxysize)
+ if (ymedi.lt.0) ymedi=ymedi+boxysize
+ zmedi=mod(zmedi,boxzsize)
+ if (zmedi.lt.0) zmedi=zmedi+boxzsize
num_conti=num_cont_hb(i)
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
num_conti=num_cont_hb(i)
call eelecij_scale(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
@@
-1496,6
+1503,7
@@
C 13-go grudnia roku pamietnego...
& 0.0d0,0.0d0,1.0d0/
c time00=MPI_Wtime()
cd write (iout,*) "eelecij",i,j
& 0.0d0,0.0d0,1.0d0/
c time00=MPI_Wtime()
cd write (iout,*) "eelecij",i,j
+C print *,"WCHODZE2"
ind=ind+1
iteli=itel(i)
itelj=itel(j)
ind=ind+1
iteli=itel(i)
itelj=itel(j)
@@
-1519,7
+1527,7
@@
cd write (iout,*) "eelecij",i,j
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj_safe=xj
yj_safe=yj
zj_safe=zj
@@
-1530,7
+1538,7
@@
cd write (iout,*) "eelecij",i,j
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
@@
-2164,6
+2172,7
@@
c 4/26/02 - AL scaling factor for 1,4 repulsive VDW interactions
double precision scal_el /0.5d0/
#endif
evdw1=0.0D0
double precision scal_el /0.5d0/
#endif
evdw1=0.0D0
+C print *,"WCHODZE"
c write (iout,*) "iatel_s_vdw",iatel_s_vdw,
c & " iatel_e_vdw",iatel_e_vdw
call flush(iout)
c write (iout,*) "iatel_s_vdw",iatel_s_vdw,
c & " iatel_e_vdw",iatel_e_vdw
call flush(iout)
@@
-2211,7
+2220,7
@@
c & ' ielend',ielend_vdw(i)
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj_safe=xj
yj_safe=yj
zj_safe=zj
@@
-2222,7
+2231,7
@@
c & ' ielend',ielend_vdw(i)
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
xj=xj_safe+xshift*boxxsize
yj=yj_safe+yshift*boxysize
zj=zj_safe+zshift*boxzsize
- dist_temp=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
+ dist_temp=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj
if(dist_temp.lt.dist_init) then
dist_init=dist_temp
xj_temp=xj