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Calculation of folded fractions (at given RMSD cutoff) in WHAM analysis (7th column...
[unres.git]
/
source
/
wham
/
src-M
/
enecalc1.F
diff --git
a/source/wham/src-M/enecalc1.F
b/source/wham/src-M/enecalc1.F
index
8e4fa74
..
697c31d
100644
(file)
--- a/
source/wham/src-M/enecalc1.F
+++ b/
source/wham/src-M/enecalc1.F
@@
-35,7
+35,7
@@
double precision tole /1.0d-1/
integer i,itj,ii,iii,j,k,l,licz
integer ir,ib,ipar,iparm
double precision tole /1.0d-1/
integer i,itj,ii,iii,j,k,l,licz
integer ir,ib,ipar,iparm
- integer iscor,islice
+ integer iscor,islice,scount_buff(0:99)
real*4 csingle(3,maxres2)
double precision energ
double precision temp
real*4 csingle(3,maxres2)
double precision energ
double precision temp
@@
-91,6
+91,11
@@
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
q(nQ+1,iii+1)=rmsnat(iii+1)
endif
q(nQ+2,iii+1)=gyrate(iii+1)
+ if (q(nQ+1,iii+1).le.frac_cutoff) then
+ q(nQ+3,iii+1)=1.0d0
+ else
+ q(nQ+3,iii+1)=0.0d0
+ endif
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
c fT=T0*beta_h(ib,ipar)*1.987D-3
c ft=2.0d0/(1.0d0+1.0d0/(T0*beta_h(ib,ipar)*1.987D-3))
if (rescale_mode.eq.1) then
@@
-161,7
+166,7
@@
c & " kfac",kfac,"quot",quot," fT",fT
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call enerprint(energia(0),fT)
write (iout,'(2i5,21f8.2)') i,iparm,(energia(k),k=1,21)
- write (iout,*) "ftors",ftors
+ write (iout,*) "ftors(1)",ftors(1)
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
call briefout(i,energia(0))
temp=1.0d0/(beta_h(ib,ipar)*1.987D-3)
write (iout,*) "temp", temp
@@
-202,6
+207,9
@@
c call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
& iii+1,indstart(me1)+iii," T",
& 1.0d0/(1.987D-3*beta_h(ib,ipar))
c call intout
+C write (iout,*) "The Cartesian geometry is:"
+C write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
+C write (iout,'(8f10.5)') ((c(l,k+nres),l=1,3),k=nnt,nct)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
call pdbout(indstart(me1)+iii,
& 1.0d0/(1.987D-3*beta_h(ib,ipar)),
&energia(0),eini,0.0d0,0.0d0)
@@
-270,12
+278,15
@@
c & " snk",snk_p(iR,ib,ipar)
121 continue
enddo
#ifdef MPI
121 continue
enddo
#ifdef MPI
- scount(me)=iii
- write (iout,*) "Me",me," scount",scount(me)
+ scount_buff(me)=iii
+ write (iout,*) "Me",me," scount_buff",scount_buff(me)
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
call flush(iout)
c Master gathers updated numbers of conformations written by all procs.
- call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount(0), 1,
+c call MPI_AllGather(MPI_IN_PLACE,1,MPI_DATATYPE_NULL,scount(0),1,
+c & MPI_INTEGER, WHAM_COMM, IERROR)
+ call MPI_AllGather( scount_buff(me), 1, MPI_INTEGER, scount(0), 1,
& MPI_INTEGER, WHAM_COMM, IERROR)
& MPI_INTEGER, WHAM_COMM, IERROR)
+
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
indstart(0)=1
indend(0)=scount(0)
do i=1, Nprocs-1
@@
-361,7
+372,7
@@
c------------------------------------------------------------------------------
double precision energ
integer ilen,iroof
external ilen,iroof
double precision energ
integer ilen,iroof
external ilen,iroof
- integer ir,ib,iparm
+ integer ir,ib,iparm, scount_buff(0:99)
integer isecstr(maxres)
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
integer isecstr(maxres)
write (licz2,'(bz,i2.2)') islice
call opentmp(islice,ientout,bprotfile_temp)
@@
-666,8
+677,13
@@
c write (iout,*) "xdrf3dfcoord"
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
c call flush(iout)
call xdrfint_(ixdrf, nss, iret)
do j=1,nss
- call xdrfint_(ixdrf, ihpb(j), iret)
- call xdrfint_(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint_(ixdrf, ihpb(j), iret)
+ call xdrfint_(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
enddo
call xdrffloat_(ixdrf,real(eini),iret)
call xdrffloat_(ixdrf,real(efree),iret)
@@
-678,8
+694,13
@@
c call flush(iout)
call xdrfint(ixdrf, nss, iret)
do j=1,nss
call xdrfint(ixdrf, nss, iret)
do j=1,nss
- call xdrfint(ixdrf, ihpb(j), iret)
- call xdrfint(ixdrf, jhpb(j), iret)
+ if (dyn_ss) then
+ call xdrfint(ixdrf, idssb(j)+nres, iret)
+ call xdrfint(ixdrf, jdssb(j)+nres, iret)
+ else
+ call xdrfint(ixdrf, ihpb(j), iret)
+ call xdrfint(ixdrf, jhpb(j), iret)
+ endif
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)
enddo
call xdrffloat(ixdrf,real(eini),iret)
call xdrffloat(ixdrf,real(efree),iret)