--- /dev/null
+0.02
+ -2.09251
+ -1.67129
+ -2.43220
+ -2.44579
+ -2.30991
+ -1.65770
+ -3.05723
+ -1.30442
+ -0.42122
+ 0.00000
+ -0.35328
+ 0.05435
+ 0.29893
+ 0.81526
+ 0.86961
+ 1.04625
+ -0.17664
+ 1.37236
+ 1.34518
+ -0.97831
--- /dev/null
+0.2
+ -2.09251
+ -1.67129
+ -2.43220
+ -2.44579
+ -2.30991
+ -1.65770
+ -3.05723
+ -1.30442
+ -0.42122
+ 0.00000
+ -0.35328
+ 0.05435
+ 0.29893
+ 0.81526
+ 0.86961
+ 1.04625
+ -0.17664
+ 1.37236
+ 1.34518
+ -0.97831
+ -1.67129
+ -2.43220
+ -0.42122
+ -0.42122
elseif(UNRES_CSA_FF STREQUAL "CASP5")
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
elseif(UNRES_CSA_FF STREQUAL "3P")
- set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
elseif(UNRES_CSA_FF STREQUAL "4P")
set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
endif(UNRES_CSA_FF STREQUAL "CASP3")
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
+ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
parameter (maxperm=120)
C Max. number of variables
integer maxvar
- parameter (maxvar=4*maxres)
+ parameter (maxvar=6*maxres)
C Max. number of groups of interactions that a given SC is involved in
integer maxint_gr
parameter (maxint_gr=2)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-<<<<<<< HEAD
-C 0 40360 9
+C 0 40376 2
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40360 build 9'
- write(iout,*)'compiled Fri Jan 23 21:00:08 2015'
- write(iout,*)'compiled by adam@mmka'
-=======
-C 0 40360 1
- subroutine cinfo
- include 'COMMON.IOUNITS'
- write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 0.40360 build 1'
- write(iout,*)'compiled Wed Jan 7 10:41:15 2015'
- write(iout,*)'compiled by czarek@piasek4'
->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
+ write(iout,*)'Version 0.40376 build 2'
+ write(iout,*)'compiled Sun May 10 03:42:01 2015'
+ write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-72-generic '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #107-Ubuntu SMP Thu Nov 6 14:24:01 UTC 2014 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
-<<<<<<< HEAD
- write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
-=======
write(iout,*)'INSTALL_DIR = /users/software/mpich2-1.4.1p1_in...'
->>>>>>> 9a082c1ab203120d8e865971546d473fb146fcdc
write(iout,*)'FC= ifort'
write(iout,*)'OPT = -O3 -ip '
write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
+ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
enddo
endif
enddo
+ do i=1,nres-1
+ do j=1,3
+ dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
+ enddo
+ enddo
Calculate derivative of Tauangle
#ifdef PARINTDER
do i=itau_start,itau_end
cost=dcos(theta(i))
cost1=dcos(omicron(2,i-1))
cosg=dcos(tauangle(1,i))
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C do j=1,3
+C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
- enddo
+C enddo
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
cost=dcos(omicron(1,i))
cost1=dcos(theta(i-1))
cosg=dcos(tauangle(2,i))
-c do j=1,3
-c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
-c enddo
+C do j=1,3
+C dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+C enddo
scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+C print *,"chuj"
do j=1,3
ctgt=cost/sint
ctgt1=cost1/sint1
cosg_inv=1.0d0/cosg
dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
& +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
-c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
-c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
+
+C write(12,*) i,j,dc_norm2(1,i-1+nres),dc_norm(1,i-2)
+
dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
+
dsintau(j,2,2,i)=
& -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
& -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
-c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
-c & sing*ctgt*domicron(j,1,2,i),
-c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+
dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
-c Bug fixed 3/24/05 (AL)
+
dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
& +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
+
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
+
+
+
enddo
c Obtaining the gamma derivatives from cosine derivative
else
cost=dcos(omicron(1,i))
cost1=dcos(omicron(2,i-1))
cosg=dcos(tauangle(3,i))
- do j=1,3
- dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
-c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
- enddo
+C do j=1,3
+C dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+C dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+C enddo
scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
fac0=1.0d0/(sint1*sint)
fac1=cost*fac0
& *vbld_inv(i-1+nres)
c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+
+
enddo
c Obtaining the gamma derivatives from cosine derivative
else
include 'COMMON.TIME1'
include 'COMMON.MD'
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
include 'COMMON.LANGEVIN.lang0'
#endif
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
endif
C Start new residue.
c write (iout,'(a80)') card
- read (card(24:26),*) ires
+ read (card(23:26),*) ires
read (card(18:20),'(a3)') res
if (ibeg.eq.1) then
ishift=ires-1
#=========================================
if(UNRES_MD_FF STREQUAL "GAB" )
# set preprocesor flags
- set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
+ set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC")
#=========================================
# Settings for E0LL2Y force field
& gvdwpp,gel_loc,gel_loc_long,gvdwc_scpp,
& gradx_scp,gvdwc_scp,ghpbx,ghpbc,gloc,gloc_x,dtheta,dphi,dalpha,
& domega,gscloc,gsclocx,gradcorr,gradcorr_long,gradcorr5_long,
- & gradcorr6_long,gcorr6_turn_long,gvdwcT,gvdwxT,gvdwx
+ & gradcorr6_long,gcorr6_turn_long,gvdwcT,gvdwxT,gvdwx,gloc_sc,
+ & dcostau,dsintau,dtauangle,dcosomicron,
+ & domicron
integer nfl,icg
common /derivatT/ gvdwcT(3,maxres),gvdwxT(3,maxres)
common /derivat/ dcdv(6,maxdim),dxdv(6,maxdim),dxds(6,maxres),
& gel_loc_turn4(maxvar),gel_loc_turn6(maxvar),gcorr_loc(maxvar),
& g_corr5_loc(maxvar),g_corr6_loc(maxvar),gsccorc(3,maxres),
& gsccorx(3,maxres),gsccor_loc(maxres),dtheta(3,2,maxres),
- & gscloc(3,maxres),gsclocx(3,maxres),
+ & gscloc(3,maxres),gsclocx(3,maxres),gloc_sc(3,0:maxres2,10),
+ & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+ & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+ & domicron(3,3,3,maxres2),
& dphi(3,3,maxres),dalpha(3,3,maxres),domega(3,3,maxres),nfl,icg
double precision derx,derx_turn
common /deriv_loc/ derx(3,5,2),derx_turn(3,5,2)
cc Parameters of the SCCOR term
double precision v1sccor,v2sccor,vlor1sccor,
- & vlor2sccor,vlor3sccor,gloc_sc,
- & dcostau,dsintau,dtauangle,dcosomicron,
- & domicron,v0sccor
+ & vlor2sccor,vlor3sccor,v0sccor
+C,gloc_sc,
+C & dcostau,dsintau,dtauangle,dcosomicron,
+C & domicron,v0sccor
integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
& v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
& nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
& vlor1sccor(maxterm_sccor,20,20),
& vlor2sccor(maxterm_sccor,20,20),
- & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
- & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
- & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
- & domicron(3,3,3,maxres2)
+ & vlor3sccor(maxterm_sccor,20,20)
+C,gloc_sc(3,0:maxres2,10),
+C & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+C & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+C & domicron(3,3,3,maxres2)
-Makefile_single_ifort
\ No newline at end of file
+Makefile_MPICH_ifort
\ No newline at end of file
c call intcartderiv
c call checkintcartgrad
call zerograd
- aincr=1.0D-5
+ aincr=1.0D-6
write(iout,*) 'Calling CHECK_ECARTINT.'
nf=0
icall=0
tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
omicron(1,i)=alpha(i-2,i-1,i-1+nres)
omicron(2,i)=alpha(i-1+nres,i-1,i)
+C print *,i,omicron(1,i),omicron(2,i)
endif
if (itype(i).ne.10) then
tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
C DO NOT EDIT THIS FILE - IT HAS BEEN GENERATED BY COMPINFO.C
-C 3 2 161
+C 3 2 162
subroutine cinfo
include 'COMMON.IOUNITS'
write(iout,*)'++++ Compile info ++++'
- write(iout,*)'Version 3.2 build 161'
- write(iout,*)'compiled Thu Mar 26 15:08:13 2015'
- write(iout,*)'compiled by adam@mmka'
+ write(iout,*)'Version 3.2 build 162'
+ write(iout,*)'compiled Sun May 10 03:06:38 2015'
+ write(iout,*)'compiled by adam@piasek4'
write(iout,*)'OS name: Linux '
- write(iout,*)'OS release: 3.2.0-77-generic '
+ write(iout,*)'OS release: 3.2.0-70-generic '
write(iout,*)'OS version:',
- & ' #112-Ubuntu SMP Tue Feb 10 15:22:22 UTC 2015 '
+ & ' #105-Ubuntu SMP Wed Sep 24 19:49:16 UTC 2014 '
write(iout,*)'flags:'
- write(iout,*)'FC = ifort'
- write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)...'
- write(iout,*)'FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include'
- write(iout,*)'FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report ...'
- write(iout,*)'FFLAGS = ${FFLAGS1}'
- write(iout,*)'FFLAGS2 = ${FFLAGS1}'
- write(iout,*)'FFLAGSE = ${FFLAGS1}'
- write(iout,*)'CC = cc'
- write(iout,*)'CFLAGS = -DLINUX -DPGI -c'
- write(iout,*)'OPT = -O3 -ip -w'
- write(iout,*)'LIBS = -Lxdrf -lxdrf'
+ write(iout,*)'INSTALL_DIR = /users/software/mpich-1.2.7p1_int...'
+ write(iout,*)'FC= ifort'
+ write(iout,*)'OPT = -O3 -ip '
+ write(iout,*)'FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include '
+ write(iout,*)'FFLAGS1 = -c -g -CA -CB -I$(INSTALL_DIR)/inclu...'
+ write(iout,*)'FFLAGS2 = -c -g -O0 -I$(INSTALL_DIR)/include '
+ write(iout,*)'FFLAGSE = -c -O3 -ipo -opt_report -I$(INSTALL...'
+ write(iout,*)'LIBS = -L$(INSTALL_DIR)/lib -lmpich xdrf/libxdr...'
write(iout,*)'ARCH = LINUX'
write(iout,*)'PP = /lib/cpp -P'
write(iout,*)'object = unres.o arcos.o cartprint.o chainbuild...'
write(iout,*)'GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 ...'
- write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_si...'
+ write(iout,*)'GAB: BIN = ../../../bin/unres/MD/unres_ifort_MP...'
write(iout,*)'4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -D...'
- write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_sin...'
+ write(iout,*)'4P: BIN = ../../../bin/unres/MD/unres_ifort_MPI...'
write(iout,*)'E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD...'
write(iout,*)'E0LL2Y: BIN = ../../../bin/unres/MD/unres_ifort...'
write(iout,*)'++++ End of compile info ++++'
C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
do i=iturn3_start,iturn3_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C & .or. itype(i+2).eq.21 .or. itype(i+3).eq.21.or.itype(i+4).eq.21
+C & .or. itype(i+5).eq.21)
+C & cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
+C if (itype(i).eq.21 .or. itype(i+1).eq.21
+C &.or.itype(i+2)) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
+C if (itype(j).eq.21 .or. itype(j+1).eq.21
+C &.or.itype(j+2)) cycle
call eelecij(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti
& cosph1(maxsingle),sinph1(maxsingle),cosph2(maxsingle),
& sinph2(maxsingle),cosph1ph2(maxdouble,maxdouble),
& sinph1ph2(maxdouble,maxdouble)
- logical lprn /.false./, lprn1 /.true./
+ logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3) then
+C if (i.gt.3) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
if (phii.ne.phii) phii=150.0
enddo
else
phii=0.0d0
- ityp1=nthetyp+1
+ ityp1=ithetyp(itype(i-2))
do k=1,nsingle
cosph1(k)=0.0d0
sinph1(k)=0.0d0
enddo
endif
- if (i.lt.nres) then
+ if ((i.lt.nres).and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
if (phii1.ne.phii1) phii1=150.0
enddo
else
phii1=0.0d0
- ityp3=nthetyp+1
+ ityp3=ithetyp(itype(i))
do k=1,nsingle
cosph2(k)=0.0d0
sinph2(k)=0.0d0
enddo
enddo
10 continue
-c lprn1=.true.
if (lprn1) write (iout,'(a4,i2,3f8.1,9h ethetai ,f10.5)')
& 'ebe', i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
-c lprn1=.false.
etheta=etheta+ethetai
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*dephii
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*dephii1
c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
esccor=0.0D0
do i=itau_start,itau_end
+C do i=42,42
esccor_ii=0.0D0
if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle
isccori=isccortyp(itype(i-2))
isccori1=isccortyp(itype(i-1))
phii=phi(i)
+
cccc Added 9 May 2012
cc Tauangle is torsional engle depending on the value of first digit
c(see comment below)
cc Omicron is flat angle depending on the value of first digit
c(see comment below)
-
+C print *,i,tauangle(1,i)
c do intertyp=1,3 !intertyp
do intertyp=2,2 !intertyp
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+C print *,i,tauangle(1,i),gloci
gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
c write (iout,*) "WTF",intertyp,i,itype(i),v1ij*cosphi+v2ij*sinphi
c &gloc_sc(intertyp,i-3,icg)
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
+ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
- call int_bounds(nres-3,itau_start,itau_end)
- itau_start=itau_start+3
- itau_end=itau_end+3
+ call int_bounds(nres-2,itau_start,itau_end)
+ itau_start=itau_start+2
+ itau_end=itau_end+2
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
- itau_start=4
+ itau_start=3
itau_end=nres
ibond_start=2
ibond_end=nres-1
do i=3,nres
#endif
cost=dcos(theta(i))
- sint=sqrt(1-cost*cost)
+ sint=dsqrt(1-cost*cost)
do j=1,3
dcostheta(j,1,i)=-(dc_norm(j,i-1)+cost*dc_norm(j,i-2))/
& vbld(i-1)
#endif
if ((itype(i-1).ne.10).and.(itype(i-1).ne.21)) then
cost1=dcos(omicron(1,i))
- sint1=sqrt(1-cost1*cost1)
+ sint1=dsqrt(1-cost1*cost1)
cost2=dcos(omicron(2,i))
- sint2=sqrt(1-cost2*cost2)
+ sint2=dsqrt(1-cost2*cost2)
do j=1,3
CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
endif
enddo
- do i=1,nres-1
+ do i=1,nres
do j=1,3
dc_norm2(j,i+nres)=-dc_norm(j,i+nres)
enddo
dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
& dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
& (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
- dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+ dtauangle(j,1,1,i)=-1.0d0/sing*dcostau(j,1,1,i)
dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
& dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcostheta(j,1,i)
- dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+ dtauangle(j,1,2,i)=-1.0d0/sing*dcostau(j,1,2,i)
dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
& dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
& dc_norm(j,i-1))/vbld(i)
- dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+ dtauangle(j,1,3,i)=-1.0d0/sing*dcostau(j,1,3,i)
c write (iout,*) "else",i
enddo
endif
dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
& dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
& dc_norm(j,i-3))/vbld(i-2)
- dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+ dtauangle(j,2,1,i)=-1.0d0/sing*dcostau(j,2,1,i)
dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
& dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
& dcosomicron(j,1,1,i)
- dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+ dtauangle(j,2,2,i)=-1.0d0/sing*dcostau(j,2,2,i)
dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+ dtauangle(j,2,3,i)=-1.0d0/sing*dcostau(j,2,3,i)
c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
enddo
endif
dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
& dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
& dc_norm2(j,i-2+nres))/vbld(i-2+nres)
- dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+ dtauangle(j,3,1,i)=-1.0d0/sing*dcostau(j,3,1,i)
dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
& dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
& dcosomicron(j,1,1,i)
- dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+ dtauangle(j,3,2,i)=-1.0d0/sing*dcostau(j,3,2,i)
dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
& dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
& dc_norm(j,i-1+nres))/vbld(i-1+nres)
- dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+ dtauangle(j,3,3,i)=-1.0d0/sing*dcostau(j,3,3,i)
c write(iout,*) "else",i
enddo
endif
include 'COMMON.TIME1'
include 'COMMON.MD'
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
include 'COMMON.LANGEVIN.lang0'
#endif
double precision z(dimen3),d_a_tmp(dimen3),temp(maxres6),time00
- &time01
+ &,time01,zcopy(dimen3)
#ifdef MPI
if (nfgtasks.gt.1) then
if (fg_rank.eq.0) then
time00=MPI_Wtime()
call MPI_Scatterv(z,ng_counts(0),ng_start(0),
& MPI_DOUBLE_PRECISION,
- & z,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+ & zcopy,3*my_ng_count,MPI_DOUBLE_PRECISION,king,FG_COMM,IERR)
+
+ do i=1,3*my_ng_count
+ z(i)=zcopy(i)
+ enddo
c write (2,*) "My chunk of z"
c do i=1,3*my_ng_count
c write (2,*) i,z(i)
print *,'icheckgrad=',icheckgrad
goto (10,20,30) icheckgrad
10 call check_ecartint
+ call check_ecartint
return
20 call check_cartgrad
return
set_property(SOURCE ${UNRES_MIM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
# set preprocesor flags
-set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0" )
+set(CPPFLAGS "PROCOR -DLINUX -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
if (Fortran_COMPILER_NAME STREQUAL "ifort")
# Add ifort preprocessor flags
integer nres,nsup,nstart_sup,nz_start,nz_end,iz_sc,
& nres0,nstart_seq
double precision c,dc,dc_old,d_c_work,xloc,xrot,dc_norm,t,r,
- & prod,rt,dc_work,cref,crefjlee
+ & prod,rt,dc_work,cref,crefjlee,dc_norm2
common /chain/ c(3,maxres2+2),dc(3,0:maxres2),dc_old(3,0:maxres2),
& xloc(3,maxres),xrot(3,maxres),dc_norm(3,0:maxres2),
+ & dc_norm2(3,0:maxres2),
& dc_work(MAXRES6),nres,nres0
common /rotmat/ t(3,3,maxres),r(3,3,maxres),prod(3,3,maxres),
& rt(3,3,maxres)
& iphi_end,iphid_start,iphid_end,ibond_start,ibond_end,
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
- & iint_end,iphi1_start,iphi1_end,
+ & iint_end,iphi1_start,iphi1_end,itau_start,itau_end,
& ibond_displ(0:max_fg_procs-1),ibond_count(0:max_fg_procs-1),
& ithet_displ(0:max_fg_procs-1),ithet_count(0:max_fg_procs-1),
& iphi_displ(0:max_fg_procs-1),iphi_count(0:max_fg_procs-1),
& ibondp_start,ibondp_end,ivec_start,ivec_end,iset_start,iset_end,
& iturn3_start,iturn3_end,iturn4_start,iturn4_end,iint_start,
& iint_end,iphi1_start,iphi1_end,iint_count,iint_displ,ivec_displ,
- & ivec_count,iset_displ,
+ & ivec_count,iset_displ,itau_start,itau_end,
& iset_count,ibond_displ,ibond_count,ithet_displ,ithet_count,
& iphi_displ,iphi_count,iphi1_displ,iphi1_count
C Inverses of the actual virtual bond lengths
-C Parameters of the SCCOR term
- double precision v1sccor,v2sccor
- integer nterm_sccor
- common/sccor/v1sccor(maxterm_sccor,20,20),
- & v2sccor(maxterm_sccor,20,20),
- & nterm_sccor
+cc Parameters of the SCCOR term
+ double precision v1sccor,v2sccor,vlor1sccor,
+ & vlor2sccor,vlor3sccor,gloc_sc,
+ & dcostau,dsintau,dtauangle,dcosomicron,
+ & domicron
+ integer nterm_sccor,isccortyp,nsccortyp,nlor_sccor
+ common/sccor/v1sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+ & v2sccor(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp),
+ & v0sccor(-ntyp:ntyp,-ntyp:ntyp),
+ & nterm_sccor(-ntyp:ntyp,-ntyp:ntyp),isccortyp(-ntyp:ntyp),
+ & nsccortyp,
+ & nlor_sccor(-ntyp:ntyp,-ntyp:ntyp),
+ & vlor1sccor(maxterm_sccor,20,20),
+ & vlor2sccor(maxterm_sccor,20,20),
+ & vlor3sccor(maxterm_sccor,20,20),gloc_sc(3,0:maxres2,10),
+ & dcostau(3,3,3,maxres2),dsintau(3,3,3,maxres2),
+ & dtauangle(3,3,3,maxres2),dcosomicron(3,3,3,maxres2),
+ & domicron(3,3,3,maxres2)
& mask_theta,mask_phi,mask_side
double precision theta,phi,alph,omeg,varsave,esave,varall,vbld,
& thetaref,phiref,costtab,sinttab,cost2tab,sint2tab,
+ & tauangle,omicron,
& xxtab,yytab,zztab,xxref,yyref,zzref
common /var/ theta(maxres),phi(maxres),alph(maxres),omeg(maxres),
& vbld(2*maxres),thetaref(maxres),phiref(maxres),
& costtab(maxres), sinttab(maxres), cost2tab(maxres),
& sint2tab(maxres),xxtab(maxres),yytab(maxres),
+ & omicron(2,maxres),tauangle(3,maxres),
& zztab(maxres),xxref(maxres),yyref(maxres),zzref(maxres),
& ialph(maxres,2),ivar(4*maxres2),ntheta,nphi,nside,nvar
C Store the angles and variables corresponding to old conformations (for use
parameter (max_cg_procs=maxprocs)
C Max. number of AA residues
integer maxres
- parameter (maxres=100)
+ parameter (maxres=800)
C Appr. max. number of interaction sites
integer maxres2,maxres6,mmaxres2
parameter (maxres2=2*maxres,maxres6=6*maxres)
& mmaxtheterm=maxtheterm)
c Max number of torsional terms in SCCOR
integer maxterm_sccor
- parameter (maxterm_sccor=3)
+ parameter (maxterm_sccor=6)
C Max. number of lobes in SC distribution
integer maxlob
parameter (maxlob=4)
& +(c(j,i+1)-c(j,i))/dnorm2)
enddo
be=0.0D0
- if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if (i.gt.2) then
+ if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+ tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+ endif
+ if (itype(i-1).ne.10) then
+ tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+ omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+ omicron(2,i)=alpha(i-1+nres,i-1,i)
+ endif
+ if (itype(i).ne.10) then
+ tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+ endif
+ endif
omeg(i)=beta(nres+i,i,maxres2,i+1)
alph(i)=alpha(nres+i,i,maxres2)
theta(i+1)=alpha(i-1,i,i+1)
include 'COMMON.CONTROL'
logical lprn
C Set lprn=.true. for debugging
+C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
-c write (iout,*) "EBACK_SC_COR",iphi_start,iphi_end,nterm_sccor
+c write (iout,*) "EBACK_SC_COR",itau_start,itau_end
esccor=0.0D0
- do i=iphi_start,iphi_end
+ do i=itau_start,itau_end
esccor_ii=0.0D0
- itori=itype(i-2)
- itori1=itype(i-1)
+ isccori=isccortyp(itype(i-2))
+ isccori1=isccortyp(itype(i-1))
+c write (iout,*) "EBACK_SC_COR",i,nterm_sccor(isccori,isccori1)
phii=phi(i)
+ do intertyp=1,3 !intertyp
+cc Added 09 May 2012 (Adasko)
+cc Intertyp means interaction type of backbone mainchain correlation:
+c 1 = SC...Ca...Ca...Ca
+c 2 = Ca...Ca...Ca...SC
+c 3 = SC...Ca...Ca...SCi
gloci=0.0D0
- do j=1,nterm_sccor
- v1ij=v1sccor(j,itori,itori1)
- v2ij=v2sccor(j,itori,itori1)
- cosphi=dcos(j*phii)
- sinphi=dsin(j*phii)
+ if (((intertyp.eq.3).and.((itype(i-2).eq.10).or.
+ & (itype(i-1).eq.10).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-1).eq.ntyp1)))
+ & .or. ((intertyp.eq.1).and.((itype(i-2).eq.10)
+ & .or.(itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)
+ & .or.(itype(i).eq.ntyp1)))
+ & .or.((intertyp.eq.2).and.((itype(i-1).eq.10).or.
+ & (itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ & (itype(i-3).eq.ntyp1)))) cycle
+ if ((intertyp.eq.2).and.(i.eq.4).and.(itype(1).eq.ntyp1)) cycle
+ if ((intertyp.eq.1).and.(i.eq.nres).and.(itype(nres).eq.ntyp1))
+ & cycle
+ do j=1,nterm_sccor(isccori,isccori1)
+ v1ij=v1sccor(j,intertyp,isccori,isccori1)
+ v2ij=v2sccor(j,intertyp,isccori,isccori1)
+ cosphi=dcos(j*tauangle(intertyp,i))
+ sinphi=dsin(j*tauangle(intertyp,i))
esccor=esccor+v1ij*cosphi+v2ij*sinphi
gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi)
enddo
+c write (iout,*) "EBACK_SC_COR",i,esccor,intertyp
+ gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci
if (lprn)
& write (iout,'(2(a3,2x,i3,2x),2i3,6f8.3/26x,6f8.3/)')
- & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,itori,itori1,
- & (v1sccor(j,itori,itori1),j=1,6),(v2sccor(j,itori,itori1),j=1,6)
- gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ & restyp(itype(i-2)),i-2,restyp(itype(i-1)),i-1,isccori,isccori1,
+ & (v1sccor(j,intertyp,isccori,isccori1),j=1,6)
+ & ,(v2sccor(j,intertyp,isccori,isccori1),j=1,6)
+C gsccor_loc(i-3)=gsccor_loc(i-3)+gloci
+ enddo !intertyp
enddo
return
end
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
else
- write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3)')
+ write (iunit,'(a5,i5,1x,a1,i2,1x,a3,i7,2x,a3,i7,i3,t76,i5)')
& 'HELIX',j,'H',j,
& restyp(iti),hfrag(1,j)-1,
& restyp(itj),hfrag(2,j)-1,1,hfrag(2,j)-hfrag(1,j)
include 'COMMON.CHAIN'
include 'COMMON.VAR'
include 'COMMON.MD_'
+ include 'COMMON.SCCOR'
C
C Initialize Cartesian-coordinate gradient
C
gradx(j,i,icg)=0.0d0
gscloc(j,i)=0.0d0
gsclocx(j,i)=0.0d0
+ do intertyp=1,3
+ gloc_sc(intertyp,i,icg)=0.0d0
+ enddo
enddo
enddo
C
iphi_end=iturn3_end+2
iturn3_start=iturn3_start-1
iturn3_end=iturn3_end-1
+ call int_bounds(nres-3,itau_start,itau_end)
+ itau_start=itau_start+3
+ itau_end=itau_end+3
call int_bounds(nres-3,iphi1_start,iphi1_end)
iphi1_start=iphi1_start+3
iphi1_end=iphi1_end+3
idihconstr_end=ndih_constr
iphid_start=iphi_start
iphid_end=iphi_end-1
+ itau_start=4
+ itau_end=nres
ibond_start=2
ibond_end=nres-1
ibondp_start=nnt+1
include 'COMMON.INTERACT'
include 'COMMON.MD_'
include 'COMMON.IOUNITS'
-
+ include 'COMMON.SCCOR'
c calculating dE/ddc1
- if (nres.lt.3) return
+ if (nres.lt.3) go to 18
do j=1,3
gcart(j,1)=gcart(j,1)+gloc(1,icg)*dphi(j,1,4)
& +gloc(nres-2,icg)*dtheta(j,1,3)
& +gloc(ialph(i,1)+nside,icg)*domega(j,3,i)
enddo
endif
- enddo
+ enddo
+c----------------------------------------------------------------------
+C INTERTYP=1 SC...Ca...Ca...Ca
+C INTERTYP=2 Ca...Ca...Ca...SC
+C INTERTYP=3 SC...Ca...Ca...SC
+c calculating dE/ddc1
+ 18 continue
+c do i=1,nres
+c gloc(i,icg)=0.0D0
+c write (iout,*) "poczotkoawy",i,gloc_sc(1,i,icg)
+c enddo
+ if (nres.lt.2) return
+ if ((nres.lt.3).and.(itype(1).eq.10)) return
+ if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+ do j=1,3
+cc Derviative was calculated for oposite vector of side chain therefore
+c there is "-" sign before gloc_sc
+ gxcart(j,1)=gxcart(j,1)-gloc_sc(1,0,icg)*
+ & dtauangle(j,1,1,3)
+ gcart(j,1)=gcart(j,1)+gloc_sc(1,0,icg)*
+ & dtauangle(j,1,2,3)
+ if ((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
+ gxcart(j,1)= gxcart(j,1)
+ & -gloc_sc(3,0,icg)*dtauangle(j,3,1,3)
+ gcart(j,1)=gcart(j,1)+gloc_sc(3,0,icg)*
+ & dtauangle(j,3,2,3)
+ endif
+ enddo
+ endif
+ if ((nres.ge.3).and.(itype(3).ne.10).and.(itype(3).ne.ntyp1))
+ & then
+ do j=1,3
+ gcart(j,1)=gcart(j,1)+gloc_sc(2,1,icg)*dtauangle(j,2,1,4)
+ enddo
+ endif
+c As potetnial DO NOT depend on omicron anlge their derivative is
+c ommited
+c & +gloc_sc(intertyp,nres-2,icg)*dtheta(j,1,3)
+
+c Calculating the remainder of dE/ddc2
+ do j=1,3
+ if((itype(2).ne.10).and.(itype(2).ne.ntyp1)) then
+ if (itype(1).ne.10) gxcart(j,2)=gxcart(j,2)+
+ & gloc_sc(3,0,icg)*dtauangle(j,3,3,3)
+ if ((itype(3).ne.10).and.(nres.ge.3).and.(itype(3).ne.ntyp1))
+ & then
+ gxcart(j,2)=gxcart(j,2)-gloc_sc(3,1,icg)*dtauangle(j,3,1,4)
+cc the - above is due to different vector direction
+ gcart(j,2)=gcart(j,2)+gloc_sc(3,1,icg)*dtauangle(j,3,2,4)
+ endif
+ if (nres.gt.3) then
+ gxcart(j,2)=gxcart(j,2)-gloc_sc(1,1,icg)*dtauangle(j,1,1,4)
+cc the - above is due to different vector direction
+ gcart(j,2)=gcart(j,2)+gloc_sc(1,1,icg)*dtauangle(j,1,2,4)
+c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,2,4),"gcart"
+c write(iout,*) gloc_sc(1,1,icg),dtauangle(j,1,1,4),"gx"
+ endif
+ endif
+ if ((itype(1).ne.10).and.(itype(1).ne.ntyp1)) then
+ gcart(j,2)=gcart(j,2)+gloc_sc(1,0,icg)*dtauangle(j,1,3,3)
+c write(iout,*) gloc_sc(1,0,icg),dtauangle(j,1,3,3)
+ endif
+ if ((itype(3).ne.10).and.(nres.ge.3)) then
+ gcart(j,2)=gcart(j,2)+gloc_sc(2,1,icg)*dtauangle(j,2,2,4)
+c write(iout,*) gloc_sc(2,1,icg),dtauangle(j,2,2,4)
+ endif
+ if ((itype(4).ne.10).and.(nres.ge.4)) then
+ gcart(j,2)=gcart(j,2)+gloc_sc(2,2,icg)*dtauangle(j,2,1,5)
+c write(iout,*) gloc_sc(2,2,icg),dtauangle(j,2,1,5)
+ endif
+
+c write(iout,*) gcart(j,2),itype(2),itype(1),itype(3), "gcart2"
+ enddo
+c If there are more than five residues
+ if(nres.ge.5) then
+ do i=3,nres-2
+ do j=1,3
+c write(iout,*) "before", gcart(j,i)
+ if ((itype(i).ne.10).and.(itype(i).ne.ntyp1)) then
+ gxcart(j,i)=gxcart(j,i)+gloc_sc(2,i-2,icg)
+ & *dtauangle(j,2,3,i+1)
+ & -gloc_sc(1,i-1,icg)*dtauangle(j,1,1,i+2)
+ gcart(j,i)=gcart(j,i)+gloc_sc(1,i-1,icg)
+ & *dtauangle(j,1,2,i+2)
+c write(iout,*) "new",j,i,
+c & gcart(j,i),gloc_sc(1,i-1,icg),dtauangle(j,1,2,i+2)
+ if (itype(i-1).ne.10) then
+ gxcart(j,i)=gxcart(j,i)+gloc_sc(3,i-2,icg)
+ &*dtauangle(j,3,3,i+1)
+ endif
+ if (itype(i+1).ne.10) then
+ gxcart(j,i)=gxcart(j,i)-gloc_sc(3,i-1,icg)
+ &*dtauangle(j,3,1,i+2)
+ gcart(j,i)=gcart(j,i)+gloc_sc(3,i-1,icg)
+ &*dtauangle(j,3,2,i+2)
+ endif
+ endif
+ if (itype(i-1).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc_sc(1,i-2,icg)*
+ & dtauangle(j,1,3,i+1)
+ endif
+ if (itype(i+1).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc_sc(2,i-1,icg)*
+ & dtauangle(j,2,2,i+2)
+c write(iout,*) "numer",i,gloc_sc(2,i-1,icg),
+c & dtauangle(j,2,2,i+2)
+ endif
+ if (itype(i+2).ne.10) then
+ gcart(j,i)=gcart(j,i)+gloc_sc(2,i,icg)*
+ & dtauangle(j,2,1,i+3)
+ endif
+ enddo
+ enddo
+ endif
+c Setting dE/ddnres-1
+ if(nres.ge.4) then
+ do j=1,3
+ if ((itype(nres-1).ne.10).and.(itype(nres-1).ne.ntyp1)) then
+ gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(2,nres-3,icg)
+ & *dtauangle(j,2,3,nres)
+c write (iout,*) "gxcart(nres-1)", gloc_sc(2,nres-3,icg),
+c & dtauangle(j,2,3,nres), gxcart(j,nres-1)
+ if (itype(nres-2).ne.10) then
+ gxcart(j,nres-1)=gxcart(j,nres-1)+gloc_sc(3,nres-3,icg)
+ & *dtauangle(j,3,3,nres)
+ endif
+ if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+ gxcart(j,nres-1)=gxcart(j,nres-1)-gloc_sc(3,nres-2,icg)
+ & *dtauangle(j,3,1,nres+1)
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(3,nres-2,icg)
+ & *dtauangle(j,3,2,nres+1)
+ endif
+ endif
+ if ((itype(nres-2).ne.10).and.(itype(nres-2).ne.ntyp1)) then
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(1,nres-3,icg)*
+ & dtauangle(j,1,3,nres)
+ endif
+ if ((itype(nres).ne.10).and.(itype(nres).ne.ntyp1)) then
+ gcart(j,nres-1)=gcart(j,nres-1)+gloc_sc(2,nres-2,icg)*
+ & dtauangle(j,2,2,nres+1)
+c write (iout,*) "gcart(nres-1)", gloc_sc(2,nres-2,icg),
+c & dtauangle(j,2,2,nres+1), itype(nres-1),itype(nres)
+ endif
+ enddo
+ endif
+c Settind dE/ddnres
+ if ((nres.ge.3).and.(itype(nres).ne.10).and.
+ & (itype(nres).ne.ntyp1))then
+ do j=1,3
+ gxcart(j,nres)=gxcart(j,nres)+gloc_sc(3,nres-2,icg)
+ & *dtauangle(j,3,3,nres+1)+gloc_sc(2,nres-2,icg)
+ & *dtauangle(j,2,3,nres+1)
+ enddo
+ endif
+c The side-chain vector derivatives
+
return
end
include 'COMMON.DERIV'
include 'COMMON.IOUNITS'
include 'COMMON.LOCAL'
+ include 'COMMON.SCCOR'
double precision dcostheta(3,2,maxres),
& dcosphi(3,3,maxres),dsinphi(3,3,maxres),
& dcosalpha(3,3,maxres),dcosomega(3,3,maxres),
dtheta(j,2,i)=-1/sint*dcostheta(j,2,i)
enddo
enddo
-
+#if defined(MPI) && defined(PARINTDER)
+c We need dtheta(:,:,i-1) to compute dphi(:,:,i)
+ do i=max0(ithet_start-1,3),ithet_end
+#else
+ do i=3,nres
+#endif
+ if ((itype(i-1).ne.10).and.(itype(i-1).ne.ntyp1)) then
+ cost1=dcos(omicron(1,i))
+ sint1=sqrt(1-cost1*cost1)
+ cost2=dcos(omicron(2,i))
+ sint2=sqrt(1-cost2*cost2)
+ do j=1,3
+CC Calculate derivative over first omicron (Cai-2,Cai-1,SCi-1)
+ dcosomicron(j,1,1,i)=-(dc_norm(j,i-1+nres)+
+ & cost1*dc_norm(j,i-2))/
+ & vbld(i-1)
+ domicron(j,1,1,i)=-1/sint1*dcosomicron(j,1,1,i)
+ dcosomicron(j,1,2,i)=-(dc_norm(j,i-2)
+ & +cost1*(dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
+ domicron(j,1,2,i)=-1/sint1*dcosomicron(j,1,2,i)
+CC Calculate derivative over second omicron Sci-1,Cai-1 Cai
+CC Looks messy but better than if in loop
+ dcosomicron(j,2,1,i)=-(-dc_norm(j,i-1+nres)
+ & +cost2*dc_norm(j,i-1))/
+ & vbld(i)
+ domicron(j,2,1,i)=-1/sint2*dcosomicron(j,2,1,i)
+ dcosomicron(j,2,2,i)=-(dc_norm(j,i-1)
+ & +cost2*(-dc_norm(j,i-1+nres)))/
+ & vbld(i-1+nres)
+c write(iout,*) "vbld", i,itype(i),vbld(i-1+nres)
+ domicron(j,2,2,i)=-1/sint2*dcosomicron(j,2,2,i)
+ enddo
+ endif
+ enddo
c Derivatives of phi:
c If phi is 0 or 180 degrees, then the formulas
c have to be derived by power series expansion of the
enddo
endif
enddo
+Calculate derivative of Tauangle
+#ifdef PARINTDER
+ do i=itau_start,itau_end
+#else
+ do i=3,nres
+#endif
+ if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
+c if ((itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10).or.
+c & (itype(i-1).eq.ntyp1).or.(itype(i).eq.ntyp1)) cycle
+cc dtauangle(j,intertyp,dervityp,residue number)
+cc INTERTYP=1 SC...Ca...Ca..Ca
+c the conventional case
+ sint=dsin(theta(i))
+ sint1=dsin(omicron(2,i-1))
+ sing=dsin(tauangle(1,i))
+ cost=dcos(theta(i))
+ cost1=dcos(omicron(2,i-1))
+ cosg=dcos(tauangle(1,i))
+ do j=1,3
+ dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+cc write(iout,*) dc_norm2(j,i-2+nres),"dcnorm"
+ enddo
+ scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+cc write(iout,*) "faki",fac0,fac1,fac2,fac3,fac4
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(1,i).gt.-pi4.and.tauangle(1,i).le.pi4.or.
+ & tauangle(1,i).gt.pi34.and.tauangle(1,i).le.pi.or.
+ & tauangle(1,i).gt.-pi.and.tauangle(1,i).le.-pi34) then
+ call vecpr(dc_norm(1,i-1),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1),vp2)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,1,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ &-(fac0*vp1(j)+sing*(dc_norm2(j,i-2+nres)))
+ & *vbld_inv(i-2+nres)
+ dtauangle(j,1,1,i)=cosg_inv*dsintau(j,1,1,i)
+ dsintau(j,1,2,i)=
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*dtheta(j,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c write(iout,*) "dsintau", dsintau(j,1,2,i)
+ dtauangle(j,1,2,i)=cosg_inv*dsintau(j,1,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,1,3,i)=-sing*ctgt*dtheta(j,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,1,3,i)=cosg_inv*dsintau(j,1,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,1,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1)-scalp*
+ & (dc_norm2(j,i-2+nres)))/vbld(i-2+nres)
+ dtauangle(j,1,1,i)=-1/sing*dcostau(j,1,1,i)
+ dcostau(j,1,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcostheta(j,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+ & dcostheta(j,1,i)
+ dtauangle(j,1,2,i)=-1/sing*dcostau(j,1,2,i)
+ dcostau(j,1,3,i)=fac2*dcostheta(j,2,i)+fac4*
+ & dcostheta(j,2,i)-fac0*(-dc_norm(j,i-2+nres)-scalp*
+ & dc_norm(j,i-1))/vbld(i)
+ dtauangle(j,1,3,i)=-1/sing*dcostau(j,1,3,i)
+c write (iout,*) "else",i
+ enddo
+ endif
+c do k=1,3
+c write(iout,*) "tu",i,k,(dtauangle(j,1,k,i),j=1,3)
+c enddo
+ enddo
+CC Second case Ca...Ca...Ca...SC
+#ifdef PARINTDER
+ do i=itau_start,itau_end
+#else
+ do i=4,nres
+#endif
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+ & (itype(i-2).eq.ntyp1).or.(itype(i-3).eq.ntyp1)) cycle
+c the conventional case
+ sint=dsin(omicron(1,i))
+ sint1=dsin(theta(i-1))
+ sing=dsin(tauangle(2,i))
+ cost=dcos(omicron(1,i))
+ cost1=dcos(theta(i-1))
+ cosg=dcos(tauangle(2,i))
+c do j=1,3
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+c enddo
+ scalp=scalar(dc_norm(1,i-3),dc_norm(1,i-1+nres))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(2,i).gt.-pi4.and.tauangle(2,i).le.pi4.or.
+ & tauangle(2,i).gt.pi34.and.tauangle(2,i).le.pi.or.
+ & tauangle(2,i).gt.-pi.and.tauangle(2,i).le.-pi34) then
+ call vecpr(dc_norm2(1,i-1+nres),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-1+nres),vp2)
+ call vecpr(dc_norm(1,i-3),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,2,1,i)=-sing*ctgt1*dtheta(j,1,i-1)
+ & +(fac0*vp1(j)-sing*dc_norm(j,i-3))*vbld_inv(i-2)
+c write(iout,*) i,j,dsintau(j,2,1,i),sing*ctgt1*dtheta(j,1,i-1),
+c &fac0*vp1(j),sing*dc_norm(j,i-3),vbld_inv(i-2),"dsintau(2,1)"
+ dtauangle(j,2,1,i)=cosg_inv*dsintau(j,2,1,i)
+ dsintau(j,2,2,i)=
+ & -sing*(ctgt1*dtheta(j,2,i-1)+ctgt*domicron(j,1,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+c write(iout,*) "sprawdzenie",i,j,sing*ctgt1*dtheta(j,2,i-1),
+c & sing*ctgt*domicron(j,1,2,i),
+c & (fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dtauangle(j,2,2,i)=cosg_inv*dsintau(j,2,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,2,3,i)=-sing*ctgt*domicron(j,1,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))*vbld_inv(i-1+nres)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,2,3,i)=cosg_inv*dsintau(j,2,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,2,1,i)=fac1*dcostheta(j,1,i-1)+fac3*
+ & dcostheta(j,1,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+ & dc_norm(j,i-3))/vbld(i-2)
+ dtauangle(j,2,1,i)=-1/sing*dcostau(j,2,1,i)
+ dcostau(j,2,2,i)=fac1*dcostheta(j,2,i-1)+fac2*
+ & dcosomicron(j,1,1,i)+fac3*dcostheta(j,2,i-1)+fac4*
+ & dcosomicron(j,1,1,i)
+ dtauangle(j,2,2,i)=-1/sing*dcostau(j,2,2,i)
+ dcostau(j,2,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm(j,i-3)-scalp*
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
+ dtauangle(j,2,3,i)=-1/sing*dcostau(j,2,3,i)
+c write(iout,*) i,j,"else", dtauangle(j,2,3,i)
+ enddo
+ endif
+ enddo
+
+CCC third case SC...Ca...Ca...SC
+#ifdef PARINTDER
+
+ do i=itau_start,itau_end
+#else
+ do i=3,nres
+#endif
+c the conventional case
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-1).eq.10).or.
+ &(itype(i-2).eq.ntyp1).or.(itype(i-2).eq.10)) cycle
+ sint=dsin(omicron(1,i))
+ sint1=dsin(omicron(2,i-1))
+ sing=dsin(tauangle(3,i))
+ cost=dcos(omicron(1,i))
+ cost1=dcos(omicron(2,i-1))
+ cosg=dcos(tauangle(3,i))
+ do j=1,3
+ dc_norm2(j,i-2+nres)=-dc_norm(j,i-2+nres)
+c dc_norm2(j,i-1+nres)=-dc_norm(j,i-1+nres)
+ enddo
+ scalp=scalar(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres))
+ fac0=1.0d0/(sint1*sint)
+ fac1=cost*fac0
+ fac2=cost1*fac0
+ fac3=cosg*cost1/(sint1*sint1)
+ fac4=cosg*cost/(sint*sint)
+c Obtaining the gamma derivatives from sine derivative
+ if (tauangle(3,i).gt.-pi4.and.tauangle(3,i).le.pi4.or.
+ & tauangle(3,i).gt.pi34.and.tauangle(3,i).le.pi.or.
+ & tauangle(3,i).gt.-pi.and.tauangle(3,i).le.-pi34) then
+ call vecpr(dc_norm(1,i-1+nres),dc_norm(1,i-2),vp1)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-1+nres),vp2)
+ call vecpr(dc_norm2(1,i-2+nres),dc_norm(1,i-2),vp3)
+ do j=1,3
+ ctgt=cost/sint
+ ctgt1=cost1/sint1
+ cosg_inv=1.0d0/cosg
+ dsintau(j,3,1,i)=-sing*ctgt1*domicron(j,2,2,i-1)
+ & -(fac0*vp1(j)-sing*dc_norm(j,i-2+nres))
+ & *vbld_inv(i-2+nres)
+ dtauangle(j,3,1,i)=cosg_inv*dsintau(j,3,1,i)
+ dsintau(j,3,2,i)=
+ & -sing*(ctgt1*domicron(j,2,1,i-1)+ctgt*domicron(j,1,1,i))
+ & -(fac0*vp2(j)+sing*dc_norm(j,i-2))*vbld_inv(i-1)
+ dtauangle(j,3,2,i)=cosg_inv*dsintau(j,3,2,i)
+c Bug fixed 3/24/05 (AL)
+ dsintau(j,3,3,i)=-sing*ctgt*domicron(j,1,2,i)
+ & +(fac0*vp3(j)-sing*dc_norm(j,i-1+nres))
+ & *vbld_inv(i-1+nres)
+c & +(fac0*vp3(j)-sing*dc_norm(j,i-1))*vbld_inv(i-1)
+ dtauangle(j,3,3,i)=cosg_inv*dsintau(j,3,3,i)
+ enddo
+c Obtaining the gamma derivatives from cosine derivative
+ else
+ do j=1,3
+ dcostau(j,3,1,i)=fac1*dcosomicron(j,2,2,i-1)+fac3*
+ & dcosomicron(j,2,2,i-1)-fac0*(dc_norm(j,i-1+nres)-scalp*
+ & dc_norm2(j,i-2+nres))/vbld(i-2+nres)
+ dtauangle(j,3,1,i)=-1/sing*dcostau(j,3,1,i)
+ dcostau(j,3,2,i)=fac1*dcosomicron(j,2,1,i-1)+fac2*
+ & dcosomicron(j,1,1,i)+fac3*dcosomicron(j,2,1,i-1)+fac4*
+ & dcosomicron(j,1,1,i)
+ dtauangle(j,3,2,i)=-1/sing*dcostau(j,3,2,i)
+ dcostau(j,3,3,i)=fac2*dcosomicron(j,1,2,i)+fac4*
+ & dcosomicron(j,1,2,i)-fac0*(dc_norm2(j,i-2+nres)-scalp*
+ & dc_norm(j,i-1+nres))/vbld(i-1+nres)
+ dtauangle(j,3,3,i)=-1/sing*dcostau(j,3,3,i)
+c write(iout,*) "else",i
+ enddo
+ endif
+ enddo
#ifdef CRYST_SC
c Derivatives of side-chain angles alpha and omega
#if defined(MPI) && defined(PARINTDER)
C 5/21/07 (AL) Read coefficients of the backbone-local sidechain-local
C correlation energies.
C
- read (isccor,*,end=119,err=119) nterm_sccor
- do i=1,20
- do j=1,20
- read (isccor,'(a)')
- do k=1,nterm_sccor
- read (isccor,*,end=119,err=119) kk,v1sccor(k,i,j),
- & v2sccor(k,i,j)
+ read (isccor,*,end=119,err=119) nsccortyp
+#ifdef SCCORPDB
+ read (isccor,*,end=119,err=119) (isccortyp(i),i=1,ntyp)
+C For D-aminoacid uncomment
+C do i=-ntyp,-1
+C isccortyp(i)=-isccortyp(-i)
+C enddo
+ iscprol=isccortyp(20)
+c write (iout,*) 'ntortyp',ntortyp
+ maxinter=3
+cc maxinter is maximum interaction sites
+ do l=1,maxinter
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+ read (isccor,*,end=119,err=119)
+ &nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+C nterm_sccor(-i,j)=nterm_sccor(i,j)
+C nterm_sccor(-i,-j)=nterm_sccor(i,j)
+C nterm_sccor(i,-j)=nterm_sccor(i,j)
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=119,err=119) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+C if (j.eq.iscprol) then
+C if (i.eq.isccortyp(10)) then
+C v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+C v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+C else
+C v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)*0.5d0
+C & +v2sccor(k,l,i,j)*dsqrt(0.75d0)
+C v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)*0.5d0
+C & +v1sccor(k,l,i,j)*dsqrt(0.75d0)
+C v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+C v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+C v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+C v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+C endif
+CC else
+C if (i.eq.isccortyp(10)) then
+C v1sccor(k,l,i,-j)=v1sccor(k,l,i,j)
+C v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+C else
+C if (j.eq.isccortyp(10)) then
+C v1sccor(k,l,-i,j)=v1sccor(k,l,i,j)
+C v2sccor(k,l,-i,j)=-v2sccor(k,l,i,j)
+C else
+C v1sccor(k,l,i,-j)=-v1sccor(k,l,i,j)
+C v2sccor(k,l,i,-j)=-v2sccor(k,l,i,j)
+C v1sccor(k,l,-i,-j)=v1sccor(k,l,i,j)
+C v2sccor(k,l,-i,-j)=-v2sccor(k,l,i,j)
+C v1sccor(k,l,-i,j)=v1sccor(k,l,i,-j)
+C v2sccor(k,l,-i,j)=-v2sccor(k,l,i,-j)
+C endif
+C endif
+C endif
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ si=-si
+ enddo
+ do k=1,nlor_sccor(i,j)
+ read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
+ & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+ v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+ &(1+vlor3sccor(k,i,j)**2)
+ enddo
+ v0sccor(i,j)=v0ijsccor
+ enddo
+ enddo
+ enddo
+ close (isccor)
+#else
+ read (isccor,*,end=113,err=113) (isccortyp(i),i=1,ntyp)
+c write (iout,*) 'ntortyp',ntortyp
+ maxinter=3
+cc maxinter is maximum interaction sites
+ do l=1,maxinter
+ do i=1,nsccortyp
+ do j=1,nsccortyp
+ read (isccor,*,end=113,err=113)
+ & nterm_sccor(i,j),nlor_sccor(i,j)
+ v0ijsccor=0.0d0
+ si=-1.0d0
+
+ do k=1,nterm_sccor(i,j)
+ read (isccor,*,end=113,err=113) kk,v1sccor(k,l,i,j)
+ & ,v2sccor(k,l,i,j)
+ v0ijsccor=v0ijsccor+si*v1sccor(k,l,i,j)
+ si=-si
enddo
+ do k=1,nlor_sccor(i,j)
+ read (isccor,*,end=113,err=113) kk,vlor1sccor(k,i,j),
+ & vlor2sccor(k,i,j),vlor3sccor(k,i,j)
+ v0ijsccor=v0ijsccor+vlor1sccor(k,i,j)/
+ &(1+vlor3sccor(k,i,j)**2)
+ enddo
+ v0sccor(i,j)=v0ijsccor
enddo
enddo
+ enddo
close (isccor)
+
+#endif
if (lprint) then
- write (iout,'(/a/)') 'Torsional constants of SCCORR:'
- do i=1,20
- do j=1,20
+ write (iout,'(/a/)') 'Torsional constants of SCCORR:'
+C do i=1,20
+C do j=1,20
+C write (iout,'(/a/)') 'Torsional constants:'
+ do i=1,nsccortyp
+ do j=1,nsccortyp
write (iout,*) 'ityp',i,' jtyp',j
- do k=1,nterm_sccor
- write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+C do k=1,nterm_sccor
+C write (iout,'(2(1pe15.5))') v1sccor(k,i,j),v2sccor(k,i,j)
+C write (iout,*) 'Fourier constants'
+ do k=1,nterm_sccor(i,j)
+ write (iout,'(2(1pe15.5))') v1sccor(k,l,i,j),v2sccor(k,l,i,j)
+ enddo
+ write (iout,*) 'Lorenz constants'
+ do k=1,nlor_sccor(i,j)
+ write (iout,'(3(1pe15.5))')
+ & vlor1sccor(k,i,j),vlor2sccor(k,i,j),vlor3sccor(k,i,j)
enddo
enddo
enddo
vbld(i+1)=dist(i,i+1)
vbld_inv(i+1)=1.0d0/vbld(i+1)
if (i.gt.1) theta(i+1)=alpha(i-1,i,i+1)
- if (i.gt.2) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if (i.gt.2) then
+ if (i.le.nres) phi(i+1)=beta(i-2,i-1,i,i+1)
+ if ((itype(i).ne.10).and.(itype(i-1).ne.10)) then
+ tauangle(3,i+1)=beta(i+nres-1,i-1,i,i+nres)
+ endif
+ if (itype(i-1).ne.10) then
+ tauangle(1,i+1)=beta(i-1+nres,i-1,i,i+1)
+ omicron(1,i)=alpha(i-2,i-1,i-1+nres)
+ omicron(2,i)=alpha(i-1+nres,i-1,i)
+ endif
+ if (itype(i).ne.10) then
+ tauangle(2,i+1)=beta(i-2,i-1,i,i+nres)
+ endif
+ endif
enddo
c if (unres_pdb) then
c if (itype(1).eq.21) then
else if (modecalc.eq.5) then
call exec_checkgrad
else
- write (iout,'(a)') 'This calculation type is not supported',
+ write (iout,'(a,i5)')
+ & 'This calculation type is not supported',
& ModeCalc
endif
#ifdef MPI
projects / unres.git / commitdiff