else
esccor=0.0d0
endif
+#ifdef FOURBODY
C print *,"PRZED MULIt"
c print *,"Processor",myrank," computed Usccorr"
C
c & n_corr1
c call flush(iout)
endif
+#endif
c print *,"Processor",myrank," computed Ucorr"
c write (iout,*) "nsaxs",nsaxs," saxs_mode",saxs_mode
if (nsaxs.gt.0 .and. saxs_mode.eq.0) then
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,evdw1,wvdwpp,
& estr,wbond,ebe,wang,
& escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
+#ifdef FOURBODY
& ecorr,wcorr,
- & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,
+#endif
+ & eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,
+#ifdef FOURBODY
+ & eello_turn6,wturn6,
+#endif
+ & esccor,wsccor,edihcnstr,
& ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforce,
& etube,wtube,esaxs,wsaxs,ehomology_constr,
& edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
& 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
& 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. cnstr.)'/
+#ifdef FOURBODY
& 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+#endif
& 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
& 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
& 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+#ifdef FOURBODY
& 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+#endif
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
& 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
& estr,wbond,ebe,wang,
& escloc,wscloc,etors,wtor,etors_d,wtor_d,ehpb,wstrain,
+#ifdef FOURBODY
& ecorr,wcorr,
- & ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,edihcnstr,
+ & ecorr5,wcorr5,ecorr6,wcorr6,
+#endif
+ & eel_loc,wel_loc,eello_turn3,wturn3,
+ & eello_turn4,wturn4,
+#ifdef FOURBODY
+ & eello_turn6,wturn6,
+#endif
+ & esccor,wsccor,edihcnstr,
& ethetacnstr,ebr*nss,Uconst,wumb,eliptran,wliptran,Eafmforc,
& etube,wtube,esaxs,wsaxs,ehomology_constr,
& edfadis,wdfa_dist,edfator,wdfa_tor,edfanei,wdfa_nei,
& 'ETORSD=',1pE16.6,' WEIGHT=',1pE16.6,' (double torsional)'/
& 'EHBP= ',1pE16.6,' WEIGHT=',1pE16.6,
& ' (SS bridges & dist. restr.)'/
+#ifdef FOURBODY
& 'ECORR4=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR5=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
& 'ECORR6=',1pE16.6,' WEIGHT=',1pE16.6,' (multi-body)'/
+#endif
& 'EELLO= ',1pE16.6,' WEIGHT=',1pE16.6,' (electrostatic-local)'/
& 'ETURN3=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 3rd order)'/
& 'ETURN4=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 4th order)'/
+#ifdef FOURBODY
& 'ETURN6=',1pE16.6,' WEIGHT=',1pE16.6,' (turns, 6th order)'/
+#endif
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pE16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (virtual-bond dihedral angle restraints)'/
& 'ETHETC=',1pE16.6,' (virtual-bond angle restraints)'/
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
double precision gg(3)
double precision evdw,evdwij
integer i,j,k,itypi,itypj,itypi1,num_conti,iint
cgrad enddo
cgrad enddo
C
+#ifdef FOURBODY
C 12/1/95, revised on 5/20/97
C
C Calculate the contact function. The ith column of the array JCONT will
cd & i,j,(gacont(kk,num_conti,i),kk=1,3)
endif
endif
+#endif
enddo ! j
enddo ! iint
C Change 12/1/95
+#ifdef FOURBODY
num_cont(i)=num_conti
+#endif
enddo ! i
do i=1,nct
do j=1,3
c & dc_norm(1,nres+j),dc_norm(2,nres+j),dc_norm(3,nres+j)
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
rij=dsqrt(rrij)
- sss=sscale((1.0d0/rij)/sigma(itypi,itypj))
- sssgrad=sscagrad((1.0d0/rij)/sigma(itypi,itypj))
+ sss=sscale(1.0d0/rij,r_cut_int)
+ sssgrad=sscagrad(1.0d0/rij,r_cut_int)
c write (iout,'(a7,4f8.3)')
c & "ssscale",sss,((1.0d0/rij)/sigma(itypi,itypj)),r_cut,rlamb
fac=rij*fac
c print '(2i4,6f8.4)',i,j,sss,sssgrad*
c & evdwij,fac,sigma(itypi,itypj),expon
- fac=fac+evdwij/sss*sssgrad/sigma(itypi,itypj)*rij
+ fac=fac+evdwij/sss*sssgrad*rij
c fac=0.0d0
C Calculate the radial part of the gradient
gg_lipi(3)=eps1*(eps2rt*eps2rt)
include 'COMMON.SBRIDGE'
include 'COMMON.NAMES'
include 'COMMON.IOUNITS'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
dimension gg(3)
cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct
evdw=0.0D0
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+c include 'COMMON.CONTACTS'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
zj=zj_safe-zmedi
endif
rij=xj*xj+yj*yj+zj*zj
- sss=sscale(sqrt(rij))
- sssgrad=sscagrad(sqrt(rij))
+ sss=sscale(sqrt(rij),r_cut_int)
+ sssgrad=sscagrad(sqrt(rij),r_cut_int)
if (rij.lt.r0ijsq) then
evdw1ij=0.25d0*(rij-r0ijsq)**2
fac=rij-r0ijsq
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
#else
do i=3,nres+1
#endif
- if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ ii=ireschain(i-2)
+c write (iout,*) "i",i,i-2," ii",ii
+ if (ii.eq.0) cycle
+ innt=chain_border(1,ii)
+ inct=chain_border(2,ii)
+c write (iout,*) "i",i,i-2," ii",ii," innt",innt," inct",inct
+c if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ if (i.gt. innt+2 .and. i.lt.inct+2) then
iti = itype2loc(itype(i-2))
else
iti=nloctyp
endif
c if (i.gt. iatel_s+1 .and. i.lt.iatel_e+4) then
- if (i.gt. nnt+1 .and. i.lt.nct+1) then
+ if (i.gt. innt+1 .and. i.lt.inct+1) then
iti1 = itype2loc(itype(i-1))
else
iti1=nloctyp
endif
- write(iout,*),"i",i,i-2," iti",iti," iti1",iti1
+c write(iout,*),"i",i,i-2," iti",itype(i-2),iti,
+c & " iti1",itype(i-1),iti1
#ifdef NEWCORR
cost1=dcos(theta(i-1))
sint1=dsin(theta(i-1))
write (iout,*) 'theta=', theta(i-1)
#endif
#else
- if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ if (i.gt. innt+2 .and. i.lt.inct+2) then
+c if (i.gt. nnt+2 .and. i.lt.nct+2) then
iti = itype2loc(itype(i-2))
else
iti=nloctyp
write(iout,*) 'b2=',(b2(k,i-2),k=1,2)
#endif
enddo
+ mu=0.0d0
#ifdef PARMAT
do i=ivec_start+2,ivec_end+2
#else
do i=3,nres+1
#endif
- if (i .lt. nres+1) then
+c if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
+ if (i .lt. nres+1 .and. itype(i-1).lt.ntyp1) then
sin1=dsin(phi(i))
cos1=dcos(phi(i))
sintab(i-2)=sin1
Ug2(2,1,i-2)=0.0d0
Ug2(2,2,i-2)=0.0d0
endif
- if (i .gt. 3 .and. i .lt. nres+1) then
+ if (i .gt. 3) then
obrot_der(1,i-2)=-sin1
obrot_der(2,i-2)= cos1
Ugder(1,1,i-2)= sin1
Ug2der(2,2,i-2)=0.0d0
endif
c if (i.gt. iatel_s+2 .and. i.lt.iatel_e+5) then
- if (i.gt. nnt+2 .and. i.lt.nct+2) then
+c if (i.gt. nnt+2 .and. i.lt.nct+2) then
+ if (i.gt.nnt+2 .and.i.lt.nct+2) then
iti = itype2loc(itype(i-2))
else
iti=nloctyp
c write(iout,*) "Macierz EUG",
c & eug(1,1,i-2),eug(1,2,i-2),eug(2,1,i-2),
c & eug(2,2,i-2)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
& then
call matmat2(CC(1,1,i-2),Ug(1,1,i-2),CUg(1,1,i-2))
call matvec2(Ctilde(1,1,i-1),obrot(1,i-2),Ctobr(1,i-2))
call matvec2(Dtilde(1,1,i-2),obrot2(1,i-2),Dtobr2(1,i-2))
endif
+#endif
else
do k=1,2
Ub2(k,i-2)=0.0d0
c mu(k,i-2)=b1(k,i-1)
c mu(k,i-2)=Ub2(k,i-2)
enddo
-#define MUOUT
#ifdef MUOUT
write (iout,'(2hmu,i3,3f8.1,12f10.5)') i-2,rad2deg*theta(i-1),
& rad2deg*theta(i),rad2deg*phi(i),mu(1,i-2),mu(2,i-2),
& +dsqrt(b1(1,i-1)**2+b1(2,i-1)**2),
& ((ee(l,k,i-2),l=1,2),k=1,2)
#endif
-#undef MUOUT
cd write (iout,*) 'mu1',mu1(:,i-2)
cd write (iout,*) 'mu2',mu2(:,i-2)
cd write (iout,*) 'mu',i-2,mu(:,i-2)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
& then
call matmat2(CC(1,1,i-1),Ugder(1,1,i-2),CUgder(1,1,i-2))
call matmat2(EUg(1,1,i-2),DD(1,1,i-1),EUgD(1,1,i-2))
call matmat2(EUgder(1,1,i-2),DD(1,1,i-1),EUgDder(1,1,i-2))
endif
+#endif
enddo
+#ifdef FOURBODY
C Matrices dependent on two consecutive virtual-bond dihedrals.
C The order of matrices is from left to right.
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or.wcorr6.gt.0.0d0)
call matmat2(auxmat(1,1),EUg(1,1,i),Ug2DtEUgder(1,1,1,i))
enddo
endif
+#endif
#if defined(MPI) && defined(PARMAT)
#ifdef DEBUG
c if (fg_rank.eq.0) then
call MPI_Allgatherv(sintab2(ivec_start),ivec_count(fg_rank1),
& MPI_DOUBLE_PRECISION,sintab2(1),ivec_count(0),ivec_displ(0),
& MPI_DOUBLE_PRECISION,FG_COMM1,IERR)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
& then
call MPI_Allgatherv(Ctobr(1,ivec_start),ivec_count(fg_rank1),
& MPI_MAT2,Ug2DtEUgder(1,1,1,1),ivec_count(0),ivec_displ(0),
& MPI_MAT2,FG_COMM1,IERR)
endif
+#endif
#else
c Passes matrix info through the ring
isend=fg_rank1
& iprev,6600+irecv,FG_COMM,status,IERR)
c write (iout,*) "Gather PRECOMP12"
c call flush(iout)
+#ifdef FOURBODY
if (wcorr4.gt.0.0d0 .or. wcorr5.gt.0.0d0 .or. wcorr6.gt.0.0d0)
& then
call MPI_SENDRECV(ug2db1t(1,ivec_displ(isend)+1),1,
& Ug2DtEUgder(1,1,1,ivec_displ(irecv)+1),1,
& MPI_PRECOMP23(lenrecv),
& iprev,9900+irecv,FG_COMM,status,IERR)
+#endif
c write (iout,*) "Gather PRECOMP23"
c call flush(iout)
endif
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
eello_turn3=0.0d0
eello_turn4=0.0d0
ind=0
+#ifdef FOURBODY
do i=1,nres
num_cont_hb(i)=0
enddo
+#endif
cd print '(a)','Enter EELEC'
cd write (iout,*) 'iatel_s=',iatel_s,' iatel_e=',iatel_e
do i=1,nres
num_conti=0
call eelecij(i,i+2,ees,evdw1,eel_loc)
if (wturn3.gt.0.0d0) call eturn3(i,eello_turn3)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
+#endif
enddo
do i=iturn4_start,iturn4_end
if (i.lt.1) cycle
zmedi=mod(zmedi,boxzsize)
if (zmedi.lt.0) zmedi=zmedi+boxzsize
+#ifdef FOURBODY
num_conti=num_cont_hb(i)
+#endif
c write(iout,*) "JESTEM W PETLI"
call eelecij(i,i+3,ees,evdw1,eel_loc)
if (wturn4.gt.0.0d0 .and. itype(i+2).ne.ntyp1)
& call eturn4(i,eello_turn4)
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
+#endif
enddo ! i
C Loop over all neighbouring boxes
C do xshift=-1,1
c endif
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
+#ifdef FOURBODY
num_conti=num_cont_hb(i)
+#endif
C I TU KURWA
do j=ielstart(i),ielend(i)
C do j=16,17
&) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
+#ifdef FOURBODY
num_cont_hb(i)=num_conti
+#endif
enddo ! i
C enddo ! zshift
C enddo ! yshift
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
+#ifdef FOURBODY
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+#endif
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
C zj=zj-zmedi
rij=xj*xj+yj*yj+zj*zj
- sss=sscale(sqrt(rij))
- sssgrad=sscagrad(sqrt(rij))
+ sss=sscale(sqrt(rij),r_cut_int)
+ sssgrad=sscagrad(sqrt(rij),r_cut_int)
c if (sss.gt.0.0d0) then
rrmij=1.0D0/rij
rij=dsqrt(rij)
ENDIF
C Change 12/26/95 to calculate four-body contributions to H-bonding energy
c if (j.gt.i+1 .and. num_conti.le.maxconts) then
+#ifdef FOURBODY
if (wcorr+wcorr4+wcorr5+wcorr6.gt.0.0d0
& .and. num_conti.le.maxconts) then
c write (iout,*) i,j," entered corr"
endif ! num_conti.le.maxconts
endif ! fcont.gt.0
endif ! j.gt.i+1
+#endif
if (wturn3.gt.0.0d0 .or. wturn4.gt.0.0d0) then
do k=1,4
do l=1,3
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
include 'COMMON.CHAIN'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
- include 'COMMON.CONTACTS'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VECTORS'
include 'COMMON.FFIELD'
C do xshift=-1,1
C do yshift=-1,1
C do zshift=-1,1
- if (energy_dec) write (iout,*) "escp:",r_cut,rlamb
+ if (energy_dec) write (iout,*) "escp:",r_cut_int,rlamb
do i=iatscp_s,iatscp_e
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
iteli=itel(i)
c print *,xj,yj,zj,'polozenie j'
rrij=1.0D0/(xj*xj+yj*yj+zj*zj)
c print *,rrij
- sss=sscale(1.0d0/(dsqrt(rrij)))
+ sss=sscale(1.0d0/(dsqrt(rrij)),r_cut_int)
c print *,r_cut,1.0d0/dsqrt(rrij),sss,'tu patrz'
c if (sss.eq.0) print *,'czasem jest OK'
if (sss.le.0.0d0) cycle
- sssgrad=sscagrad(1.0d0/(dsqrt(rrij)))
+ sssgrad=sscagrad(1.0d0/(dsqrt(rrij)),r_cut_int)
fac=rrij**expon2
e1=fac*fac*aad(itypj,iteli)
e2=fac*bad(itypj,iteli)
estr=0.0d0
estr1=0.0d0
do i=ibondp_start,ibondp_end
+c 3/4/2020 Adam: removed dummy bond graient if Calpha and SC coords are
+c used
+#ifdef FIVEDIAG
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) cycle
+ diff = vbld(i)-vbldp0
+#else
if (itype(i-1).eq.ntyp1 .and. itype(i).eq.ntyp1) cycle
c estr1=estr1+gnmr1(vbld(i),-1.0d0,distchainmax)
c do j=1,3
c & "estr1",i,gnmr1(vbld(i),-1.0d0,distchainmax)
c else
C Checking if it involves dummy (NH3+ or COO-) group
- if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
+ if (itype(i-1).eq.ntyp1 .or. itype(i).eq.ntyp1) then
C YES vbldpDUM is the equlibrium length of spring for Dummy atom
- diff = vbld(i)-vbldpDUM
- if (energy_dec) write(iout,*) "dum_bond",i,diff
- else
-C NO vbldp0 is the equlibrium lenght of spring for peptide group
- diff = vbld(i)-vbldp0
- endif
- if (energy_dec) write (iout,'(a7,i5,4f7.3)')
+ diff = vbld(i)-vbldpDUM
+ if (energy_dec) write(iout,*) "dum_bond",i,diff
+ else
+C NO vbldp0 is the equlibrium length of spring for peptide group
+ diff = vbld(i)-vbldp0
+ endif
+#endif
+ if (energy_dec) write (iout,'(a7,i5,4f7.3)')
& "estr bb",i,vbld(i),vbldp0,diff,AKP*diff*diff
estr=estr+diff*diff
do j=1,3
c & dscp1,dscp2,sumene
c sumene = enesc(x,xx,yy,zz,cost2tab(i+1),sint2tab(i+1))
escloc = escloc + sumene
-c write (2,*) "i",i," escloc",sumene,escloc,it,itype(i)
+ if (energy_dec) write (2,*) "i",i," itype",itype(i)," it",it,
+ & " escloc",sumene,escloc,it,itype(i)
c & ,zz,xx,yy
c#define DEBUG
#ifdef DEBUG
return
end
+#ifdef FOURBODY
c----------------------------------------------------------------------------
subroutine multibody(ecorr)
C This subroutine calculates multi-body contributions to energy following
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision gx(3),gx1(3)
logical lprn
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.SHIELD'
double precision gx(3),gx1(3)
logical lprn
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.CONTROL'
include 'COMMON.LOCAL'
double precision gx(3),gx1(3),time00
parameter (max_cont=maxconts)
parameter (max_dim=26)
include "COMMON.CONTACTS"
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision zapas(max_dim,maxconts,max_fg_procs),
& zapas_recv(max_dim,maxconts,max_fg_procs)
common /przechowalnia/ zapas
include 'COMMON.LOCAL'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.CHAIN'
include 'COMMON.CONTROL'
include 'COMMON.SHIELD'
parameter (max_cont=maxconts)
parameter (max_dim=70)
include "COMMON.CONTACTS"
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
double precision zapas(max_dim,maxconts,max_fg_procs),
& zapas_recv(max_dim,maxconts,max_fg_procs)
common /przechowalnia/ zapas
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.SHIELD'
include 'COMMON.CONTROL'
double precision gx(3),gx1(3)
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
include 'COMMON.DERIV'
include 'COMMON.INTERACT'
include 'COMMON.CONTACTS'
+ include 'COMMON.CONTMAT'
+ include 'COMMON.CORRMAT'
include 'COMMON.TORSION'
include 'COMMON.VAR'
include 'COMMON.GEO'
cd write (2,*) 'eel_turn6',ekont*eel_turn6
return
end
-
C-----------------------------------------------------------------------------
+#endif
double precision function scalar(u,v)
!DIR$ INLINEALWAYS scalar
#ifndef OSF
projects / unres.git / blobdiff