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Adam's lipid and dfa corrections
[unres.git]
/
source
/
unres
/
src-HCD-5D
/
parmread.F
diff --git
a/source/unres/src-HCD-5D/parmread.F
b/source/unres/src-HCD-5D/parmread.F
index
4da2913
..
7550fd5
100644
(file)
--- a/
source/unres/src-HCD-5D/parmread.F
+++ b/
source/unres/src-HCD-5D/parmread.F
@@
-69,6
+69,7
@@
C setenv LATEX YES
C
call getenv_loc("PRINT_PARM",lancuch)
lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
C
call getenv_loc("PRINT_PARM",lancuch)
lprint = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
+ & .and. (me.eq.king.or..not.out1file) .and. fg_rank.eq.0
call getenv_loc("LATEX",lancuch)
LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
C
call getenv_loc("LATEX",lancuch)
LaTeX = (ucase(lancuch).eq."YES" .or. ucase(lancuch).eq."Y")
C
@@
-121,6
+122,7
@@
c
& vbldsc0(j,i),aksc(j,i),abond0(j,i)
enddo
enddo
& vbldsc0(j,i),aksc(j,i),abond0(j,i)
enddo
enddo
+ call flush(iout)
endif
C reading lipid parameters
if (lprint) then
endif
C reading lipid parameters
if (lprint) then
@@
-132,6
+134,13
@@
C reading lipid parameters
read(iliptranpar,*) liptranene(i)
enddo
close(iliptranpar)
read(iliptranpar,*) liptranene(i)
enddo
close(iliptranpar)
+ if (lprint) then
+ write (iout,'(/a)') "Water-lipid transfer parameters"
+ write (iout,'(a3,3x,f10.5)') 'p',pepliptran
+ do i=1,ntyp
+ write (iout,'(a3,3x,f10.5)') restyp(i),liptranene(i)
+ enddo
+ endif
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
#ifdef CRYST_THETA
C
C Read the parameters of the probability distribution/energy expression
@@
-1452,7
+1461,7
@@
cc maxinter is maximum interaction sites
#endif
if (lprint) then
#endif
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants:'
+ write (iout,'(/a/)') 'SCCor torsional constants:'
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
do l=1,maxinter
do i=1,nsccortyp
do j=1,nsccortyp
@@
-1469,6
+1478,7
@@
cc maxinter is maximum interaction sites
enddo
enddo
enddo
enddo
enddo
enddo
+ call flush(iout)
endif
C
endif
C
@@
-1951,6
+1961,7
@@
c
call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
call reada(weightcard,'SCAL14',scal14,0.4D0)
call reada(weightcard,'SCALSCP',scalscp,1.0d0)
call reada(weightcard,'WDFAB',wdfa_beta,0.0d0)
call reada(weightcard,'SCAL14',scal14,0.4D0)
call reada(weightcard,'SCALSCP',scalscp,1.0d0)
+ call reada(weightcard,'LIPSCALE',lipscale,1.0D0)
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)
call reada(weightcard,'CUTOFF',cutoff_corr,7.0d0)
call reada(weightcard,'DELT_CORR',delt_corr,0.5d0)
call reada(weightcard,'TEMP0',temp0,300.0d0)