c write(iout,*) "TEST_ENE1 ehomology_constr=",ehomology_constr
C BARTEK for dfa test!
- if (wdfa_dist.gt.0) call edfad(edfadis)
+ if (wdfa_dist.gt.0) then
+ call edfad(edfadis)
+ else
+ edfadis=0.0d0
+ endif
c write(iout,*)'edfad is finished!', wdfa_dist,edfadis
- if (wdfa_tor.gt.0) call edfat(edfator)
+ if (wdfa_tor.gt.0) then
+ call edfat(edfator)
+ else
+ edfator=0.0d0
+ endif
c write(iout,*)'edfat is finished!', wdfa_tor,edfator
- if (wdfa_nei.gt.0) call edfan(edfanei)
+ if (wdfa_nei.gt.0) then
+ call edfan(edfanei)
+ else
+ edfanei=0.0d0
+ endif
c write(iout,*)'edfan is finished!', wdfa_nei,edfanei
- if (wdfa_beta.gt.0) call edfab(edfabet)
+ if (wdfa_beta.gt.0) then
+ call edfab(edfabet)
+ else
+ edfabet=0.0d0
+ endif
c write(iout,*)'edfab is finished!', wdfa_beta,edfabet
c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t
C
implicit real*8 (a-h,o-z)
include 'DIMENSIONS'
- include 'DIMENSIONS.ZSCOPT'
+ include 'DIMENSIONS.FREE'
include 'COMMON.SBRIDGE'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
& *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,'(a6,2i5,6f10.3,i5)')
- & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
- & ehpb,irestr_type(i)
+c if (energy_dec) write (iout,'(a6,2i5,6f10.3,i5)')
+c & "edisL",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+c & ehpb,irestr_type(i)
else if (irestr_type(i).eq.10) then
c AL 6//19/2018 cross-link restraints
xdis = 0.5d0*(dd/forcon(i))**2
c fac=-wboltzd*(dhpb1(i)*(1.0d0-xdis)-dhpb(i))
fac=-wboltzd*xlscore(i)*(dhpb1(i)*(2.0d0-xdis)*xdis-dhpb(i))
& *expdis/(aux*forcon(i)**2)
- if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)')
- & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
- & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
+c if (energy_dec) write(iout,'(a6,2i5,6f10.3,i5)')
+c & "edisX",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),fordepth(i),
+c & -wboltzd*xlscore(i)*dlog(aux),irestr_type(i)
else if (irestr_type(i).eq.2) then
c Quartic restraints
ehpb=ehpb+forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i))
- if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
- & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
- & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
+c if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+c & "edisQ",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+c & forcon(i)*gnmr1(dd,dhpb(i),dhpb1(i)),irestr_type(i)
fac=forcon(i)*gnmr1prim(dd,dhpb(i),dhpb1(i))/dd
else
c Quadratic restraints
waga=forcon(i)
C Calculate the contribution to energy.
ehpb=ehpb+0.5d0*waga*rdis*rdis
- if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
- & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
- & 0.5d0*waga*rdis*rdis,irestr_type(i)
+c if (energy_dec) write(iout,'(a6,2i5,5f10.3,i5)')
+c & "edisS",ii,jj,dd,dhpb(i),dhpb1(i),forcon(i),
+c & 0.5d0*waga*rdis*rdis,irestr_type(i)
C
C Evaluate gradient.
C