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introduction of shielding effect (volume of overlap)
[unres.git]
/
source
/
unres
/
src_MD-M
/
geomout.F
diff --git
a/source/unres/src_MD-M/geomout.F
b/source/unres/src_MD-M/geomout.F
index
f8e8f41
..
eed41a2
100644
(file)
--- a/
source/unres/src_MD-M/geomout.F
+++ b/
source/unres/src_MD-M/geomout.F
@@
-425,6
+425,7
@@
c-----------------------------------------------------------------
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
include 'COMMON.SBRIDGE'
include 'COMMON.DISTFIT'
include 'COMMON.MD'
+ include 'COMMON.REMD'
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
include 'COMMON.SETUP'
integer itime
double precision energia(0:n_ene)
@@
-453,34
+454,38
@@
c-----------------------------------------------------------------
& rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a133"
& rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a133"
- print *,'A CHUJ',potEcomp(23)
+ else
+C print *,'A CHUJ',potEcomp(23)
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a114"
endif
write (line1,'(i10,f15.2,7f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& kinetic_T,t_bath,gyrate(),
& potEcomp(23),me
format1="a114"
endif
- else if (SELFGUIDE.gt.0) then
+ else if (selfguide.gt.0) then
distance=0.0
do j=1,3
distance=0.0
do j=1,3
- distance=distance+c(j,afmend)-c(j,afmbeg)
+ distance=distance+(c(j,afmend)-c(j,afmbeg))**2
enddo
distance=dsqrt(distance)
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
enddo
distance=dsqrt(distance)
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,$)')
+ write (line1,'(i10,f15.2,3f12.3,f7.2,2f6.3,f12.3,f10.1,2f8.2,
+ & f9.2,i5,$)')
& itime,totT,EK,potE,totE,
& rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
& itime,totT,EK,potE,totE,
& rms,frac,frac_nn,kinetic_T,t_bath,gyrate(),
- & distance,me
+ & distance,potEcomp(23),me
format1="a133"
format1="a133"
- print *,'A CHUJ',potEcomp(23)
- write (line1,'(i10,f15.2,7f12.3,i5,$)')
+C print *,"CHUJOWO"
+ else
+C print *,'A CHUJ',potEcomp(23)
+ write (line1,'(i10,f15.2,8f12.3,i5,$)')
& itime,totT,EK,potE,totE,
& kinetic_T,t_bath,gyrate(),
& itime,totT,EK,potE,totE,
& kinetic_T,t_bath,gyrate(),
- & distance,me
+ & distance,potEcomp(23),me
format1="a114"
endif
format1="a114"
endif
-
+ else
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,$)')
if (refstr) then
call rms_nac_nnc(rms,frac,frac_nn,co,.false.)
write (line1,'(i10,f15.2,3f12.3,f7.2,4f6.3,3f12.3,i5,$)')
@@
-505,6
+510,12
@@
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,