#endif
#endif
if (AFMlog.gt.0) then
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,4f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
& kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a114"
- endif
+ endif
else if (selfguide.gt.0) then
distance=0.0
do j=1,3
distance=distance+(c(j,afmend)-c(j,afmbeg))**2
enddo
distance=dsqrt(distance)
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
& f9.3,i5,$)')
& distance,potEcomp(23),me
format1="a133"
C print *,"CHUJOWO"
- else
+ else
C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,8f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
format1="a114"
endif
else
- if (refstr) then
+ if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
& itime,totT,EK,potE+potEcomp(27),totE+potEcomp(27),
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
- endif
- if(usampl.and.totT.gt.eq_time) then
+ endif
+ if(usampl.and.totT.gt.eq_time) then
if (loc_qlike) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
write(format2,'(a1,i3.3)') "a",23+7*nfrag+7*npair
& +21*nfrag_back
endif
- else
+ else
format2="a001"
line2=' '
- endif
- if (print_compon) then
+ endif
+ if (print_compon) then
if(itime.eq.0) then
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",31a12)"
- write (istat,format) "#","",
+ & ",100a12)"
+ write (istat,format) "#"," ",
& (ename(print_order(i)),i=1,nprint_ene)
endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
- & ",31f12.3)"
+ & ",100f12.3)"
write (istat,format) line1,line2,
& (potEcomp(print_order(i)),i=1,nprint_ene)
- else
+ else
write(format,'(a1,a4,a1,a4,a1)') "(",format1,",",format2,")"
write (istat,format) line1,line2
- endif
+ endif
#if defined(AIX)
call flush(istat)
#else