C main input file instead, because NO defaults have yet been set for these
C parameters.
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
include 'COMMON.NAMES'
include 'COMMON.SBRIDGE'
include 'COMMON.MD'
+#ifdef FIVEDIAG
+ include 'COMMON.LAGRANGE.5diag'
+#else
+ include 'COMMON.LAGRANGE'
+#endif
+#ifdef LANG0
+#ifdef FIVEDIAG
+ include 'COMMON.LANGEVIN.lang0.5diag'
+#else
+ include 'COMMON.LANGEVIN.lang0'
+#endif
+#else
+ include 'COMMON.LANGEVIN'
+#endif
include 'COMMON.SETUP'
include 'COMMON.CONTROL'
include 'COMMON.SHIELD'
character*1 onelett(4) /"G","A","P","D"/
character*1 toronelet(-2:2) /"p","a","G","A","P"/
logical lprint,LaTeX
- dimension blower(3,3,maxlob)
+ double precision blower(3,3,maxlob)
character*3 string
-C dimension b(13)
character*3 lancuch,ucase
character*1000 weightcard
+ character*4 res1
+ integer i,ii,j,jj,k,kk,l,ll,lll,llll,m,mm,n,iblock,junk,ijunk,
+ & nkcctyp,maxinter
+ double precision akl,v0ij,si,rri,epsij,v0ijsccor,epsijlip,rjunk,
+ & sigt2sq,sigt1sq,sigii1,sigii2,ratsig1,ratsig2,rsum_max,r_augm,
+ & rrij,sigeps
+ double precision dwa16
C
C For printing parameters after they are read set the following in the UNRES
C C-shell script:
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
& vbldsc0(j,i),aksc(j,i),abond0(j,i)
enddo
enddo
+ call flush(iout)
endif
C reading lipid parameters
if (lprint) then
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
c write (2,*) "Start reading THETA_PDB",ithep_pdb
do i=1,ntyp
c write (2,*) 'i=',i
+ call flush(iout)
read (ithep_pdb,*,err=111,end=111)
& a0thet(i),(athet(j,i,1,1),j=1,2),
& (bthet(j,i,1,1),j=1,2)
c write (iout,*) "nloctyp",nloctyp,
c & " iloctyp",(iloctyp(i),i=0,nloctyp)
#ifdef NEWCORR
+ bnew1=0.0d0
+ bnew2=0.0d0
+ ccnew=0.0d0
+ ddnew=0.0d0
+ eenew=0.0d0
+ e0new=0.0d0
do i=0,nloctyp-1
c write (iout,*) "NEWCORR",i
read (ifourier,*,end=115,err=115)
enddo
if (lprint) then
write (iout,'(a)') "Coefficients of the multibody terms"
- do i=-nloctyp+1,nloctyp-1
+c do i=-nloctyp+1,nloctyp-1
+ do i=-nloctyp,nloctyp
write (iout,*) "Type: ",onelet(iloctyp(i))
write (iout,*) "Coefficients of the expansion of B1"
do j=1,2
EEold(2,2,-i)=-b(10,i)+b(11,i)
EEold(2,1,-i)=-b(12,i)+b(13,i)
EEold(1,2,-i)=-b(12,i)-b(13,i)
-c write(iout,*) "TU DOCHODZE"
-c print *,"JESTEM"
+ write(iout,*) "TU DOCHODZE"
+ print *,"JESTEM"
c ee(1,1,i)=1.0d0
c ee(2,2,i)=1.0d0
c ee(2,1,i)=0.0d0
#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
enddo
enddo
enddo
+ call flush(iout)
endif
C
C main input file instead, because NO defaults have yet been set for these
C parameters.
C
- implicit real*8 (a-h,o-z)
+ implicit none
include 'DIMENSIONS'
#ifdef MPI
include "mpif.h"
include 'COMMON.CONTROL'
include 'COMMON.SHIELD'
character*1000 weightcard
+ integer i,j
+ double precision scalscp,wlong
c
c READ energy-term weights
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,'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 rescale_weights(t_bath)
if(me.eq.king.or..not.out1file)
& write (iout,22) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,
- & wtor_d,wstrain,wel_loc,wcorr,wcorr5,wcorr6,wsccor,wturn3,
- & wturn4,wturn6
+ & wtor_d,wstrain,wel_loc,
+#ifdef FOURBODY
+ & wcorr,wcorr5,wcorr6,
+#endif
+ & wsccor,wturn3,
+#ifdef FOURBODY
+ & wturn4,
+#endif
+ & wturn6
22 format (/'Energy-term weights (scaled):'//
& 'WSCC= ',f10.6,' (SC-SC)'/
& 'WSCP= ',f10.6,' (SC-p)'/
& 'WTORD= ',f10.6,' (double torsional)'/
& 'WSTRAIN=',f10.6,' (SS bridges & dist. cnstr.)'/
& 'WEL_LOC=',f10.6,' (multi-body 3-rd order)'/
+#ifdef FOURBODY
& 'WCORR4= ',f10.6,' (multi-body 4th order)'/
& 'WCORR5= ',f10.6,' (multi-body 5th order)'/
& 'WCORR6= ',f10.6,' (multi-body 6th order)'/
- & 'WSCCOR= ',f10.6,' (back-scloc correlatkion)'/
+#endif
+ & 'WSCCOR= ',f10.6,' (back-scloc correlation)'/
& 'WTURN3= ',f10.6,' (turns, 3rd order)'/
& 'WTURN4= ',f10.6,' (turns, 4th order)'/
- & 'WTURN6= ',f10.6,' (turns, 6th order)')
+#ifdef FOURBODY
+ & 'WTURN6= ',f10.6,' (turns, 6th order)'
+#endif
+ & )
if(me.eq.king.or..not.out1file)
& write (iout,*) "Reference temperature for weights calculation:",
& temp0
do i=1,maxres
dyn_ss_mask(i)=.false.
enddo
- do i=1,maxres-1
- do j=i+1,maxres
+ do i=1,max_cyst-1
+ do j=i+1,max_cyst
dyn_ssbond_ij(i,j)=1.0d300
enddo
enddo
+ call flush(iout)
call reada(weightcard,"HT",Ht,0.0D0)
if (dyn_ss) then
ss_depth=ebr/wsc-0.25*eps(1,1)
write (iout,*) "BTRISS=", btriss
write (iout,*) "CTRISS=", ctriss
write (iout,*) "DTRISS=", dtriss
- print *,'indpdb=',indpdb,' pdbref=',pdbref
+c print *,'indpdb=',indpdb,' pdbref=',pdbref
endif
return
end
projects / unres.git / blobdiff