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update from Adam
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
elecont.f
diff --git
a/source/unres/src-HCD-5D/elecont.f
b/source/unres/src-HCD-5D/elecont.f
index
f43b037
..
00ce016
100644
(file)
--- a/
source/unres/src-HCD-5D/elecont.f
+++ b/
source/unres/src-HCD-5D/elecont.f
@@
-12,6
+12,7
@@
double precision app_(2,2),bpp_(2,2),rpp_(2,2)
integer ncont,icont(2,maxcont)
double precision econt(maxcont)
double precision app_(2,2),bpp_(2,2),rpp_(2,2)
integer ncont,icont(2,maxcont)
double precision econt(maxcont)
+ integer xshift,yshift,zshift
*
* Load the constants of peptide bond - peptide bond interactions.
* Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
*
* Load the constants of peptide bond - peptide bond interactions.
* Type 1 - ordinary peptide bond, type 2 - alkylated peptide bond (e.g.
@@
-52,12
+53,14
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
xmedi=xi+0.5*dxi
ymedi=yi+0.5*dyi
zmedi=zi+0.5*dzi
+c write (iout,*) "i",xmedi,ymedi,zmedi
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
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
+c write (iout,*) "i",xmedi,ymedi,zmedi
do 4 j=i+2,nct-1
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
do 4 j=i+2,nct-1
if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) goto 4
ind=ind+1
@@
-75,15
+78,16
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
xj=c(1,j)+0.5*dxj
yj=c(2,j)+0.5*dyj
zj=c(3,j)+0.5*dzj
xj=c(1,j)+0.5*dxj
yj=c(2,j)+0.5*dyj
zj=c(3,j)+0.5*dzj
+c write (iout,*) "j",xj,yj,zj
xj=mod(xj,boxxsize)
if (xj.lt.0) xj=xj+boxxsize
yj=mod(yj,boxysize)
if (yj.lt.0) yj=yj+boxysize
zj=mod(zj,boxzsize)
if (zj.lt.0) zj=zj+boxzsize
xj=mod(xj,boxxsize)
if (xj.lt.0) xj=xj+boxxsize
yj=mod(yj,boxysize)
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
- write (iout,*) "i",i,xi,yi,zi," j",j,xj,yj,xj,"dist",
- & dsqrt(dist_init)
+c write (iout,*) "j",xj,yj,zj
+ dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
+c write (iout,*) "dist",dsqrt(dist_init)
xj_safe=xj
yj_safe=yj
zj_safe=zj
xj_safe=xj
yj_safe=yj
zj_safe=zj
@@
-94,7
+98,9
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
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
+c write (iout,*) "shift",xshift,yshift,zshift," dist_temp",
+c & dist_temp," dist_init",dist_init
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
@@
-143,7
+149,7
@@
c data epp / 0.3045d0, 0.3649d0, 0.3649d0, 0.5743d0/
endif
ees=ees+eesij
evdw=evdw+evdwij*sss
endif
ees=ees+eesij
evdw=evdw+evdwij*sss
- write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
+c write (iout,*) "i"," j",j," rij",dsqrt(rij)," eesij",eesij
4 continue
1 continue
if (lprint) then
4 continue
1 continue
if (lprint) then