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adding ename to statout with PRINT_COMPON
[unres.git]
/
source
/
unres
/
src_MD
/
geomout.F
diff --git
a/source/unres/src_MD/geomout.F
b/source/unres/src_MD/geomout.F
index
460b7be
..
712a3e3
100644
(file)
--- a/
source/unres/src_MD/geomout.F
+++ b/
source/unres/src_MD/geomout.F
@@
-406,16
+406,30
@@
c-----------------------------------------------------------------
#endif
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
#endif
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
+ if(tnp .or. tnp1 .or. tnh) then
+ write (line1,'(i10,f15.2,3f12.3,f12.6,f7.2,4f6.3,3f12.3,i5,$)')
+ & itime,totT,EK,potE,totE,hhh,
+ & rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
+ format1="a145"
+ else
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
format1="a133"
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& rms,frac,frac_nn,co,amax,kinetic_T,t_bath,gyrate(),me
format1="a133"
+ endif
+ else
+ if(tnp .or. tnp1 .or. tnh) then
+ write (line1,'(i10,f15.2,7f12.3,f12.6,i5,$)')
+ & itime,totT,EK,potE,totE,hhh,
+ & amax,kinetic_T,t_bath,gyrate(),me
+ format1="a126"
else
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
else
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& amax,kinetic_T,t_bath,gyrate(),me
format1="a114"
endif
+ endif
if(usampl.and.totT.gt.eq_time) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
if(usampl.and.totT.gt.eq_time) then
write(line2,'(i5,2f9.4,300f7.4)') iset,uconst,uconst_back,
& (qfrag(ii1),ii1=1,nfrag),(qpair(ii2),ii2=1,npair),
@@
-430,6
+444,12
@@
c-----------------------------------------------------------------
line2=' '
endif
if (print_compon) then
line2=' '
endif
if (print_compon) then
+ if(itime.eq.0) then
+ write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
+ & ",20a12)"
+ write (istat,format) "#","",
+ & (ename(print_order(i)),i=1,nprint_ene)
+ endif
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,
write(format,'(a1,a4,a1,a4,a10)') "(",format1,",",format2,
& ",20f12.3)"
write (istat,format) line1,line2,