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
write (iout,*)
write (34,'(f7.1,2f15.5,$)') startGridT+i*delta_T,
& sumW(i,iparm),sumE(i,iparm)
- write (34,'(f10.5,$)') (sumQ(j,i,iparm),j=1,nQ+2)
- write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm),
- & (sumQsq(j,i,iparm),j=1,nQ+2),(sumEQ(j,i,iparm),j=1,nQ+2)
+ do j=1,nQ+2
+ write (34,'(f10.5,$)') sumQ(j,i,iparm)
+ enddo
+ write (34,'(e15.5,$)') sumEsq(i,iparm)-sumEbis(i,iparm)
+ do j=1,nQ+2
+ write (34,'(e15.5,$)') sumQsq(j,i,iparm)
+ enddo
+ do j=1,nQ+2
+ write (34,'(e15.5,$)') sumEQ(j,i,iparm)
+ enddo
write (34,*)
enddo
close(34)