!-----------------------------------------------------------------------------
use io_units
use wham_data
+ use control_data, only: tor_mode
!
use geometry_data, only:nres,boxxsize,boxysize,boxzsize
use energy_data
(vbld(j).lt.2.0d0 .or. vbld(j).gt.5.0d0)) then
if (iprint.gt.0) &
write (iout,*) "Bad CA-CA bond length",j," ",vbld(j),&
- " for conformation",ii
+ " for conformation",ii,mnum
if (iprint.gt.1) then
write (iout,*) "The Cartesian geometry is:"
write (iout,'(8f10.5)') ((c(l,k),l=1,3),k=1,nres)
ww_all(16,iparm)=wvdwpp
ww_all(17,iparm)=wbond
ww_all(19,iparm)=wsccor
+ ww_all(42,iparm)=wcatprot
+ ww_all(41,iparm)=wcatcat
! Store bond parameters
vbldp0_all(iparm)=vbldp0
akp_all(iparm)=akp
sigc0_all(i,iparm)=sigc0(i)
enddo
#else
+ IF (tor_mode.eq.0) THEN
nthetyp_all(iparm)=nthetyp
ntheterm_all(iparm)=ntheterm
ntheterm2_all(iparm)=ntheterm2
enddo
enddo
enddo
+ ELSE
+ write(iout,*) "Need storing parameters"
+ ENDIF
#endif
#ifdef CRYST_SC
! Store the sidechain rotamer parameters
enddo
enddo
#endif
+ IF (tor_mode.eq.0) THEN
! Store the torsional parameters
do iblock=1,2
do i=-ntortyp+1,ntortyp-1
enddo
enddo
! Store parameters of the cumulants
- do i=-nloctyp,nloctyp
+ do i=1,nloctyp
do j=1,2
b1_all(j,i,iparm)=b1(j,i)
b1tilde_all(j,i,iparm)=b1tilde(j,i)
enddo
enddo
enddo
+ ELSE
+ write(iout,*) "NEED storing parameters"
+ ENDIF
! Store the parameters of electrostatic interactions
do i=1,2
do j=1,2
wvdwpp=ww_all(16,iparm)
wbond=ww_all(17,iparm)
wsccor=ww_all(19,iparm)
+ wcatprot=ww_all(42,iparm)
+ wcatcat=ww_all(41,iparm)
! Restore bond parameters
vbldp0=vbldp0_all(iparm)
akp=akp_all(iparm)
sigc0(i)=sigc0_all(i,iparm)
enddo
#else
+ IF (tor_mode.eq.0) THEN
nthetyp=nthetyp_all(iparm)
ntheterm=ntheterm_all(iparm)
ntheterm2=ntheterm2_all(iparm)
enddo
enddo
enddo
+ ELSE
+ write (iout,*) "Need storing parameters"
+ ENDIF
#endif
! Restore the sidechain rotamer parameters
#ifdef CRYST_SC
enddo
enddo
#endif
+ IF (tor_mode.eq.0) THEN
! Restore the torsional parameters
do iblock=1,2
do i=-ntortyp+1,ntortyp-1
enddo
enddo
enddo
+
! Restore parameters of the cumulants
- do i=-nloctyp,nloctyp
+ do i=1,nloctyp
do j=1,2
b1(j,i)=b1_all(j,i,iparm)
b1tilde(j,i)=b1tilde_all(j,i,iparm)
enddo
enddo
enddo
+ ELSE
+ write(iout,*) "need storing parameters"
+ ENDIF
! Restore the parameters of electrostatic interactions
do i=1,2
do j=1,2
real(kind=8) :: etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,&
escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,&
eello_turn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,tt, &
- ecation_prot, ecationcation
+ ecation_prot, ecationcation,evdwpp,eespp,evdwpsb,eelpsb,evdwsb, &
+ eelsb,estr_nucl,ebe_nucl,esbloc,etors_nucl,etors_d_nucl,&
+ ecorr_nucl,ecorr3_nucl,escbase, epepbase,escpho, epeppho
+
integer :: i,ii,ik,iproc,iscor,j,k,l,ib,iparm,iprot,nlist
real(kind=8) :: qfree,sumprob,eini,efree,rmsdev
character(len=80) :: bxname
edihcnstr=enetb(19,i,iparm)
ecationcation=enetb(42,i,iparm)
ecation_prot=enetb(41,i,iparm)
+ evdwpp = enetb(26,i,iparm)
+ eespp = enetb(27,i,iparm)
+ evdwpsb = enetb(28,i,iparm)
+ eelpsb = enetb(29,i,iparm)
+ evdwsb = enetb(30,i,iparm)
+ eelsb = enetb(31,i,iparm)
+ estr_nucl = enetb(32,i,iparm)
+ ebe_nucl = enetb(33,i,iparm)
+ esbloc = enetb(34,i,iparm)
+ etors_nucl = enetb(35,i,iparm)
+ etors_d_nucl = enetb(36,i,iparm)
+ ecorr_nucl = enetb(37,i,iparm)
+ ecorr3_nucl = enetb(38,i,iparm)
+ epeppho= enetb(49,i,iparm)
+ escpho= enetb(48,i,iparm)
+ epepbase= enetb(47,i,iparm)
+ escbase= enetb(46,i,iparm)
+! wscbase=ww(46)
+! wpepbase=ww(47)
+! wscpho=ww(48)
+! wpeppho=ww(49)
!#ifdef SPLITELE
! etot=wsc*(evdw+ft(6)*evdw_t)+wscp*evdw2+ft(1)*welec*ees &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc &
+edihcnstr+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
#else
etot=wsc*evdw+wscp*evdw2 &
+welec*(ees+evdw1) &
+wturn3*eello_turn3 &
+wturn6*eello_turn6+wel_loc*eel_loc+edihcnstr &
+wtor_d*etors_d+wsccor*esccor &
- +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation
+ +wbond*estr+wcatprot*ecation_prot+wcatcat*ecationcation&
+ +wbond_nucl*estr_nucl+wang_nucl*ebe_nucl&
+ +wvdwpp_nucl*evdwpp+welpp*eespp+wvdwpsb*evdwpsb+welpsb*eelpsb&
+ +wvdwsb*evdwsb+welsb*eelsb+wsbloc*esbloc+wtor_nucl*etors_nucl&
+ +wtor_d_nucl*etors_d_nucl+wcorr_nucl*ecorr_nucl+wcorr3_nucl*ecorr3_nucl&
+ +wscbase*escbase&
+ +wpepbase*epepbase+wscpho*escpho+wpeppho*epeppho
+
#endif
#ifdef MPI
#endif
enddo ! i
#ifdef MPI
+ scount_(:)=0
do i=1,scount(me1)
Fdimless_(i)=Fdimless(i)
enddo
+ write(iout,*) "before gather Fdimless"
+ write(iout,*) scount(me),scount_(0),idispl(0)
+ write (iout,*) "added update of scount_"
+ call MPI_AllGather( scount(me), 1, MPI_INTEGER, scount_(0), 1, &
+ MPI_INTEGER, WHAM_COMM, IERROR)
+
+
call MPI_Gatherv(Fdimless_(1),scount(me),&
MPI_REAL,Fdimless(1),&
scount_(0),idispl(0),MPI_REAL,Master,&
WHAM_COMM, IERROR)
+ write(iout,*) "after gather Fdimless"
#ifdef DEBUG
call MPI_Gatherv(potE(1,iparm),scount_(me),&
MPI_DOUBLE_PRECISION,potE(1,iparm),&
projects / unres4.git / blobdiff