c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
#ifdef DFA
C BARTEK for dfa test!
+ edfadis=0.0d0
if (wdfa_dist.gt.0) call edfad(edfadis)
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
+ edfator=0.0d0
if (wdfa_tor.gt.0) call edfat(edfator)
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
+ edfanei=0.0d0
if (wdfa_nei.gt.0) call edfan(edfanei)
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
+ edfabet=0.0d0
if (wdfa_beta.gt.0) call edfab(edfabet)
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
+#else
+ edfadis=0.0d0
+ edfator=0.0d0
+ edfanei=0.0d0
+ edfabet=0.0d0
#endif
#ifdef SPLITELE
edfator = energia(29)
edfanei = energia(30)
edfabet = energia(31)
+ Eafmforc=0.0d0
+ etube=0.0d0
+ Uconst=0.0d0
#ifdef SPLITELE
write(iout,10) evdw,wsc,evdw2,wscp,ees,welec*fact(1),evdw1,wvdwpp,
& estr,wbond,ebe,wang,escloc,wscloc,etors,wtor*fact(1),
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
C Change 12/1/95
num_conti=0
C
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
C Change 12/1/95 to calculate four-body interactions
rij=xj*xj+yj*yj+zj*zj
rrij=1.0D0/rij
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
C
C Calculate SC interaction energy.
C
xj=c(1,nres+j)-xi
yj=c(2,nres+j)-yi
zj=c(3,nres+j)-zi
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
fac_augm=rrij**expon
e_augm=augm(itypi,itypj)*fac_augm
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
c alf1=0.0D0
c alf2=0.0D0
c alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
yi=c(2,nres+i)
zi=c(3,nres+i)
C returning the ith atom to box
- xi=mod(xi,boxxsize)
- if (xi.lt.0) xi=xi+boxxsize
- yi=mod(yi,boxysize)
- if (yi.lt.0) yi=yi+boxysize
- zi=mod(zi,boxzsize)
- if (zi.lt.0) zi=zi+boxzsize
- if ((zi.gt.bordlipbot)
- &.and.(zi.lt.bordliptop)) then
-C the energy transfer exist
- if (zi.lt.buflipbot) then
-C what fraction I am in
- fracinbuf=1.0d0-
- & ((zi-bordlipbot)/lipbufthick)
-C lipbufthick is thickenes of lipid buffore
- sslipi=sscalelip(fracinbuf)
- ssgradlipi=-sscagradlip(fracinbuf)/lipbufthick
- elseif (zi.gt.bufliptop) then
- fracinbuf=1.0d0-((bordliptop-zi)/lipbufthick)
- sslipi=sscalelip(fracinbuf)
- ssgradlipi=sscagradlip(fracinbuf)/lipbufthick
- else
- sslipi=1.0d0
- ssgradlipi=0.0
- endif
- else
- sslipi=0.0d0
- ssgradlipi=0.0
- endif
-
+ call to_box(xi,yi,zi)
+ call lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
yj=c(2,nres+j)
zj=c(3,nres+j)
C returning jth atom to box
- 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
- if ((zj.gt.bordlipbot)
- &.and.(zj.lt.bordliptop)) then
-C the energy transfer exist
- if (zj.lt.buflipbot) then
-C what fraction I am in
- fracinbuf=1.0d0-
- & ((zj-bordlipbot)/lipbufthick)
-C lipbufthick is thickenes of lipid buffore
- sslipj=sscalelip(fracinbuf)
- ssgradlipj=-sscagradlip(fracinbuf)/lipbufthick
- elseif (zj.gt.bufliptop) then
- fracinbuf=1.0d0-((bordliptop-zj)/lipbufthick)
- sslipj=sscalelip(fracinbuf)
- ssgradlipj=sscagradlip(fracinbuf)/lipbufthick
- else
- sslipj=1.0d0
- ssgradlipj=0.0
- endif
- else
- sslipj=0.0d0
- ssgradlipj=0.0
- endif
- aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
- & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
- bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
- & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
-C if (aa.ne.aa_aq(itypi,itypj)) then
-
-C write(iout,*) "tu,", i,j,aa_aq(itypi,itypj)-aa,
-C & bb_aq(itypi,itypj)-bb,
-C & sslipi,sslipj
-C endif
-
-C write(iout,*),aa,aa_lip(itypi,itypj),aa_aq(itypi,itypj)
-C checking the distance
- dist_init=(xj-xi)**2+(yj-yi)**2+(zj-zi)**2
- xj_safe=xj
- yj_safe=yj
- zj_safe=zj
- subchap=0
-C finding the closest
- do xshift=-1,1
- do yshift=-1,1
- do zshift=-1,1
- 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
- if(dist_temp.lt.dist_init) then
- dist_init=dist_temp
- xj_temp=xj
- yj_temp=yj
- zj_temp=zj
- subchap=1
- endif
- enddo
- enddo
- enddo
- if (subchap.eq.1) then
- xj=xj_temp-xi
- yj=yj_temp-yi
- zj=zj_temp-zi
- else
- xj=xj_safe-xi
- yj=yj_safe-yi
- zj=zj_safe-zi
- endif
-
+ call to_box(xj,yj,zj)
+ call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
+ aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
xi=c(1,nres+i)
yi=c(2,nres+i)
zi=c(3,nres+i)
+ call to_box(xi,yi,zi)
+ call lipid_layer(xi,yi,zi,sslipi,ssgradlipi)
dxi=dc_norm(1,nres+i)
dyi=dc_norm(2,nres+i)
dzi=dc_norm(3,nres+i)
c alf1=0.0D0
c alf2=0.0D0
c alf12=0.0D0
- xj=c(1,nres+j)-xi
- yj=c(2,nres+j)-yi
- zj=c(3,nres+j)-zi
+ xj=c(1,nres+j)
+ yj=c(2,nres+j)
+ zj=c(3,nres+j)
+ call to_box(xj,yj,zj)
+ call lipid_layer(xj,yj,zj,sslipj,ssgradlipj)
+ aa=aa_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +aa_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
+ bb=bb_lip(itypi,itypj)*(sslipi+sslipj)/2.0d0
+ & +bb_aq(itypi,itypj)*(2.0d0-sslipi-sslipj)/2.0d0
dxj=dc_norm(1,nres+j)
dyj=dc_norm(2,nres+j)
dzj=dc_norm(3,nres+j)
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
+ call to_box(xmedi,ymedi,zmedi)
num_conti=0
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
xmedi=c(1,i)+0.5d0*dxi
ymedi=c(2,i)+0.5d0*dyi
zmedi=c(3,i)+0.5d0*dzi
-C Return atom into box, boxxsize is size of box in x dimension
-c 194 continue
-c if (xmedi.gt.((0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-c if (xmedi.lt.((-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
-C Condition for being inside the proper box
-c if ((xmedi.gt.((0.5d0)*boxxsize)).or.
-c & (xmedi.lt.((-0.5d0)*boxxsize))) then
-c go to 194
-c endif
-c 195 continue
-c if (ymedi.gt.((0.5d0)*boxysize)) ymedi=ymedi-boxysize
-c if (ymedi.lt.((-0.5d0)*boxysize)) ymedi=ymedi+boxysize
-C Condition for being inside the proper box
-c if ((ymedi.gt.((0.5d0)*boxysize)).or.
-c & (ymedi.lt.((-0.5d0)*boxysize))) then
-c go to 195
-c endif
-c 196 continue
-c if (zmedi.gt.((0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-c if (zmedi.lt.((-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
-C Condition for being inside the proper box
-c if ((zmedi.gt.((0.5d0)*boxzsize)).or.
-c & (zmedi.lt.((-0.5d0)*boxzsize))) then
-c go to 196
-c endif
- 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
-
+ call to_box(xmedi,ymedi,zmedi)
#ifdef FOURBODY
num_conti=num_cont_hb(i)
#endif
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
-C xmedi=xmedi+xshift*boxxsize
-C ymedi=ymedi+yshift*boxysize
-C zmedi=zmedi+zshift*boxzsize
-
-C Return tom into box, boxxsize is size of box in x dimension
-c 164 continue
-c if (xmedi.gt.((xshift+0.5d0)*boxxsize)) xmedi=xmedi-boxxsize
-c if (xmedi.lt.((xshift-0.5d0)*boxxsize)) xmedi=xmedi+boxxsize
-C Condition for being inside the proper box
-c if ((xmedi.gt.((xshift+0.5d0)*boxxsize)).or.
-c & (xmedi.lt.((xshift-0.5d0)*boxxsize))) then
-c go to 164
-c endif
-c 165 continue
-c if (ymedi.gt.((yshift+0.5d0)*boxysize)) ymedi=ymedi-boxysize
-c if (ymedi.lt.((yshift-0.5d0)*boxysize)) ymedi=ymedi+boxysize
-C Condition for being inside the proper box
-c if ((ymedi.gt.((yshift+0.5d0)*boxysize)).or.
-c & (ymedi.lt.((yshift-0.5d0)*boxysize))) then
-c go to 165
-c endif
-c 166 continue
-c if (zmedi.gt.((zshift+0.5d0)*boxzsize)) zmedi=zmedi-boxzsize
-c if (zmedi.lt.((zshift-0.5d0)*boxzsize)) zmedi=zmedi+boxzsize
-cC Condition for being inside the proper box
-c if ((zmedi.gt.((zshift+0.5d0)*boxzsize)).or.
-c & (zmedi.lt.((zshift-0.5d0)*boxzsize))) then
-c go to 166
-c endif
-
-c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+ call to_box(xmedi,ymedi,zmedi)
#ifdef FOURBODY
num_conti=num_cont_hb(i)
#endif
xj=c(1,j)+0.5D0*dxj
yj=c(2,j)+0.5D0*dyj
zj=c(3,j)+0.5D0*dzj
- 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
- if ((zj.lt.0).or.(xj.lt.0).or.(yj.lt.0)) write (*,*) "CHUJ"
- dist_init=(xj-xmedi)**2+(yj-ymedi)**2+(zj-zmedi)**2
- xj_safe=xj
- yj_safe=yj
- zj_safe=zj
- isubchap=0
- do xshift=-1,1
- do yshift=-1,1
- do zshift=-1,1
- xj=xj_safe+xshift*boxxsize
- yj=yj_safe+yshift*boxysize
- zj=zj_safe+zshift*boxzsize
- 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
- yj_temp=yj
- zj_temp=zj
- isubchap=1
- endif
- enddo
- enddo
- enddo
- if (isubchap.eq.1) then
- xj=xj_temp-xmedi
- yj=yj_temp-ymedi
- zj=zj_temp-zmedi
- else
- xj=xj_safe-xmedi
- yj=yj_safe-ymedi
- zj=zj_safe-zmedi
- endif
-C if ((i+3).lt.j) then !this condition keeps for turn3 and turn4 not subject to PBC
-c 174 continue
-c if (xj.gt.((0.5d0)*boxxsize)) xj=xj-boxxsize
-c if (xj.lt.((-0.5d0)*boxxsize)) xj=xj+boxxsize
-C Condition for being inside the proper box
-c if ((xj.gt.((0.5d0)*boxxsize)).or.
-c & (xj.lt.((-0.5d0)*boxxsize))) then
-c go to 174
-c endif
-c 175 continue
-c if (yj.gt.((0.5d0)*boxysize)) yj=yj-boxysize
-c if (yj.lt.((-0.5d0)*boxysize)) yj=yj+boxysize
-C Condition for being inside the proper box
-c if ((yj.gt.((0.5d0)*boxysize)).or.
-c & (yj.lt.((-0.5d0)*boxysize))) then
-c go to 175
-c endif
-c 176 continue
-c if (zj.gt.((0.5d0)*boxzsize)) zj=zj-boxzsize
-c if (zj.lt.((-0.5d0)*boxzsize)) zj=zj+boxzsize
-C Condition for being inside the proper box
-c if ((zj.gt.((0.5d0)*boxzsize)).or.
-c & (zj.lt.((-0.5d0)*boxzsize))) then
-c go to 176
-c endif
-C endif !endPBC condintion
-C xj=xj-xmedi
-C yj=yj-ymedi
-C zj=zj-zmedi
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xmedi,boxxsize)
+ yj=boxshift(yj-ymedi,boxysize)
+ zj=boxshift(zj-zmedi,boxzsize)
rij=xj*xj+yj*yj+zj*zj
-
sss=sscale(sqrt(rij))
if (sss.eq.0.0d0) return
sssgrad=sscagrad(sqrt(rij))
yi=0.5D0*(c(2,i)+c(2,i+1))
zi=0.5D0*(c(3,i)+c(3,i+1))
C Returning the ith atom to box
- xi=mod(xi,boxxsize)
- if (xi.lt.0) xi=xi+boxxsize
- yi=mod(yi,boxysize)
- if (yi.lt.0) yi=yi+boxysize
- zi=mod(zi,boxzsize)
- if (zi.lt.0) zi=zi+boxzsize
+ call to_box(xi,yi,zi)
do iint=1,nscp_gr(i)
do j=iscpstart(i,iint),iscpend(i,iint)
yj=c(2,j)
zj=c(3,j)
C returning the jth atom to box
- 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
- xj_safe=xj
- yj_safe=yj
- zj_safe=zj
- subchap=0
-C Finding the closest jth atom
- do xshift=-1,1
- do yshift=-1,1
- do zshift=-1,1
- 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
- if(dist_temp.lt.dist_init) then
- dist_init=dist_temp
- xj_temp=xj
- yj_temp=yj
- zj_temp=zj
- subchap=1
- endif
- enddo
- enddo
- enddo
- if (subchap.eq.1) then
- xj=xj_temp-xi
- yj=yj_temp-yi
- zj=zj_temp-zi
- else
- xj=xj_safe-xi
- yj=yj_safe-yi
- zj=zj_safe-zi
- endif
+ call to_box(xj,yj,zj)
+ xj=boxshift(xj-xi,boxxsize)
+ yj=boxshift(yj-yi,boxysize)
+ zj=boxshift(zj-zi,boxzsize)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
C sss is scaling function for smoothing the cutoff gradient otherwise
C the gradient would not be continuouse
& min_odl=distancek(kk)
enddo
endif
-
c write (iout,* )"min_odl",min_odl
#ifdef DEBUG
write (iout,*) "ij dij",i,j,dij
projects / unres.git / blobdiff