period_build/
period_build2/
build_*/
- =======
- build_*/
+period_*/
- >>>>>>> master
# latex files in documentation
doc/*/*.aux
common /srutu/icall
integer icant
external icant
- logical energy_dec /.true./
+ integer xshift,yshift,zshift
++ logical energy_dec /.false./
c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
evdw_t=0.0d0
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
- icrc=0
- call proc_proc(phii,icrc)
+ c icrc=0
+ c call proc_proc(phii,icrc)
if (icrc.eq.1) phii=150.0
#else
phii=phi(i)
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
- icrc=0
- call proc_proc(phii1,icrc)
+ c icrc=0
+ c call proc_proc(phii1,icrc)
if (icrc.eq.1) phii1=150.0
phii1=pinorm(phii1)
z(1)=cos(phii1)
etheta=0.0D0
c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1)
do i=ithet_start,ithet_end
+ if (i.le.2) cycle
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
+ c if (itype(i-1).eq.ntyp1) cycle
- if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
- &(itype(i).eq.ntyp1)) cycle
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
& icheckgrad,minim,i2ndstr,refstr,pdbref,outpdb,outmol2,iprint,
& overlapsc,energy_dec,sideadd,lsecondary,read_cart,unres_pdb
& ,vdisulf,searchsc,lmuca,dccart,mucadyn,extconf,out1file,
- & constr_dist,gnorm_check,gradout,split_ene,symetr,AFMlog,
- & selfguide
++ & selfguide,AFMlog,
+ & constr_dist,gnorm_check,gradout,split_ene,with_theta_constr,
+ & symetr
C... minim = .true. means DO minimization.
C... energy_dec = .true. means print energy decomposition matrix
- FC = ifort
+ #INSTALL_DIR = /usr/local/mpich-1.2.0
+ INSTALL_DIR = /users/software/mpich-1.2.7p1_intel-10.1_em64_ssh
+ #
+ #FC= /usr/local/opt/intel/compiler60/ia32/bin/ifc
+ FC= ifort
+
+ OPT = -O3 -ip -w
+ #OPT = -g -CB
+ #OPT = -g
+ CFLAGS = -DSGI -c
+
FFLAGS = -c ${OPT} -I$(INSTALL_DIR)/include
FFLAGS1 = -c -w -g -d2 -CA -CB -I$(INSTALL_DIR)/include
-FFLAGS2 = -c -w -O0 -I$(INSTALL_DIR)/include
+FFLAGS2 = -c -w -g -O0 -I$(INSTALL_DIR)/include
FFLAGSE = -c -w -O3 -ipo -ipo_obj -opt_report -I$(INSTALL_DIR)/include
- CC = cc
-
- CFLAGS = -DLINUX -DPGI -c
-
- OPT = -O3 -ip -w
-
- # -Mvect <---slows down
- # -Minline=name:matmat2 <---false convergence
-
- LIBS = -Lxdrf -lxdrf
- #-DMOMENT
- #-DCO_BIAS
- #-DCRYST_TOR
- #-DDEBUG
+ #BIN = ../../../bin/unres/MD-M/unres_Tc_procor_newparm_em64-D-symetr.exe
+ #LIBS = -L$(INSTALL_DIR)/lib_pgi -lmpich xdrf/libxdrf.a
+ #LIBS = -L$(INSTALL_DIR)/lib_ifort -lmpich xdrf/libxdrf.a
+ LIBS = -L$(INSTALL_DIR)/lib -lmpich ../../lib/xdrf_em64/libxdrf.a
ARCH = LINUX
PP = /lib/cpp -P
sc_move.o local_move.o \
intcartderiv.o lagrangian_lesyng.o\
stochfric.o kinetic_lesyng.o MD_A-MTS.o moments.o int_to_cart.o \
- surfatom.o sort.o muca_md.o MREMD.o rattle.o gauss.o energy_split-sep.o \
- q_measure.o gnmr1.o ssMD.o
+ surfatom.o sort.o muca_md.o rattle.o gauss.o energy_split-sep.o \
+ q_measure.o gnmr1.o test.o ssMD.o permut.o distfit.o checkvar.o
+
+no_option:
- GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
- -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
- GAB: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_GAB.exe
- GAB: ${object} xdrf/libxdrf.a
+ GAB: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC\
+ -DSCCORPDB
+ GAB: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_GAB.exe
+ GAB: ${object} ../../lib/xdrf_em64/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+
+ E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DUNRES -DISNAN -DMP -DMPI -DAMD64 \
+ -DSPLITELE -DLANG0
+ E0LL2Y: BIN = ../../../bin/unres/MD-M/unres_ifort_MPICH_E0LL2Y.exe
+ E0LL2Y: ${object} ../../lib/xdrf_em64/libxdrf.a
cc -o compinfo compinfo.c
./compinfo | true
${FC} ${FFLAGS} cinfo.f
${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
+ ../../lib/xdrf_em64/libxdrf.a:
+ cd ../../lib/xdrf_em64 && make
+
+4P: CPPFLAGS = -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC
+4P: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_4P.exe
+4P: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-clean:
- /bin/rm *.o
-
-newconf.o: newconf.f
- ${FC} ${FFLAGS} ${CPPFLAGS} newconf.f
-
-bank.o: bank.F
- ${FC} ${FFLAGS} ${CPPFLAGS} bank.F
-
-diff12.o: diff12.f
- ${FC} ${FFLAGS} ${CPPFLAGS} diff12.f
-
-csa.o: csa.f
- ${FC} ${FFLAGS} ${CPPFLAGS} csa.f
-
-shift.o: shift.F
- ${FC} ${FFLAGS} ${CPPFLAGS} shift.F
+E0LL2Y: CPPFLAGS = -DPROCOR -DLINUX -DPGI -DAMD64 -DUNRES -DISNAN \
+ -DSPLITELE -DLANG0
+E0LL2Y: BIN = ../../../bin/unres/MD/unres-mult_ifort_single_E0LL2Y.exe
+E0LL2Y: ${object} xdrf/libxdrf.a
+ cc -o compinfo compinfo.c
+ ./compinfo | true
+ ${FC} ${FFLAGS} cinfo.f
+ ${FC} ${OPT} ${object} cinfo.o ${LIBS} -o ${BIN}
-ran.o: ran.f
- ${FC} ${FFLAGS} ${CPPFLAGS} ran.f
+xdrf/libxdrf.a:
+ cd xdrf && make
-together.o: together.F
- ${FC} ${FFLAGS} ${CPPFLAGS} together.F
+clean:
+ /bin/rm -f *.o && /bin/rm -f compinfo && cd xdrf && make clean
test.o: test.F
${FC} ${FFLAGS} ${CPPFLAGS} test.F
energia(17)=estr
energia(20)=Uconst+Uconst_back
energia(21)=esccor
-C energia(22)=eliptrans (the energy for lipid transfere implemented in lipid branch)
-C energia(23)= ... (energy for AFM, steered molecular dynamics)
+ energia(22)=eliptran
+ energia(23)=Eafmforce
+ energia(24)=ethetacnstr
c Here are the energies showed per procesor if the are more processors
c per molecule then we sum it up in sum_energy subroutine
c print *," Processor",myrank," calls SUM_ENERGY"
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ eliptran=energia(22)
+ Eafmforce=energia(23)
+ ethetacnstr=energia(24)
-
#ifdef SPLITELE
etot=wsc*evdw+wscp*evdw2+welec*ees+wvdwpp*evdw1
& +wang*ebe+wtor*etors+wscloc*escloc
& +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
- & +wbond*estr+Uconst+wsccor*esccor+ethetacnstr
+ & +wbond*estr+Uconst+wsccor*esccor+wliptran*eliptran+Eafmforce
++ & +ethetacnstr
#else
etot=wsc*evdw+wscp*evdw2+welec*(ees+evdw1)
& +wang*ebe+wtor*etors+wscloc*escloc
& +wstrain*ehpb+wcorr*ecorr+wcorr5*ecorr5
& +wcorr6*ecorr6+wturn4*eello_turn4+wturn3*eello_turn3
& +wturn6*eturn6+wel_loc*eel_loc+edihcnstr+wtor_d*etors_d
- & +wbond*estr+Uconst+wsccor*esccor+ethetacnstr
+ & +wbond*estr+Uconst+wsccor*esccor+wliptran*eliptran
+ & +Eafmforce
++ & +ethetacnstr
#endif
energia(0)=etot
c detecting NaNQ
estr=energia(17)
Uconst=energia(20)
esccor=energia(21)
+ eliptran=energia(22)
+ Eafmforce=energia(23)
+ ethetacnstr=energia(24)
#ifdef SPLITELE
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,
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
-- & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccor,
- & edihcnstr,ebr*nss,
- & Uconst,eliptran,wliptran,Eafmforce,etot
- & edihcnstr,
- & ethetacnstr,ebr*nss,
- & Uconst,etot
++ & eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
++ & ethetacnstr,ebr*nss,Uconst,eliptran,wliptran,Eafmforc,
++ & etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST= ',1pE16.6,' (Constraint energy)'/
+ & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
+ & 'EAFM= ',1pE16.6,' (atomic-force microscopy)'/
& 'ETOT= ',1pE16.6,' (total)')
+
#else
write (iout,10) evdw,wsc,evdw2,wscp,ees,welec,
& estr,wbond,ebe,wang,
& ecorr,wcorr,
& ecorr5,wcorr5,ecorr6,wcorr6,eel_loc,wel_loc,eello_turn3,wturn3,
& eello_turn4,wturn4,eello_turn6,wturn6,esccor,wsccro,edihcnstr,
- & ebr*nss,Uconst,eliptran,wliptran,Eafmforc,etot
- & ethetacnstr,
- & ebr*nss,Uconst,etot
++ & ethetacnstr,ebr*nss,Uconst,eliptran,wliptran,Eafmforc,
++ & etot
10 format (/'Virtual-chain energies:'//
& 'EVDW= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-SC)'/
& 'EVDW2= ',1pE16.6,' WEIGHT=',1pD16.6,' (SC-p)'/
& 'ETURN6=',1pE16.6,' WEIGHT=',1pD16.6,' (turns, 6th order)'/
& 'ESCCOR=',1pE16.6,' WEIGHT=',1pD16.6,' (backbone-rotamer corr)'/
& 'EDIHC= ',1pE16.6,' (dihedral angle constraints)'/
+ & 'ETHETC= ',1pE16.6,' (valence angle constraints)'/
& 'ESS= ',1pE16.6,' (disulfide-bridge intrinsic energy)'/
& 'UCONST=',1pE16.6,' (Constraint energy)'/
+ & 'ELT=',1pE16.6, ' WEIGHT=',1pD16.6,' (Lipid transfer energy)'/
+ & 'EAFM= ',1pE16.6,' (atomic-force microscopy)'/
& 'ETOT= ',1pE16.6,' (total)')
#endif
return
include 'COMMON.IOUNITS'
include 'COMMON.CALC'
include 'COMMON.CONTROL'
+ include 'COMMON.SPLITELE'
include 'COMMON.SBRIDGE'
logical lprn
-
-c write(iout,*) "Jestem w egb(evdw)"
+ integer xshift,yshift,zshift
+
evdw=0.0D0
ccccc energy_dec=.false.
-c print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
+C print *,'Entering EGB nnt=',nnt,' nct=',nct,' expon=',expon
evdw=0.0D0
lprn=.false.
c if (icall.eq.0) lprn=.false.
& E_theta,E_tc)
endif
etheta=etheta+ethetai
- if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
- & 'ebend',i,ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3,f7.3,i5)')
+ & 'ebend',i,ethetai,theta(i),itype(i)
if (i.gt.3) gloc(i-3,icg)=gloc(i-3,icg)+wang*E_tc*dthetg1
if (i.lt.nres) gloc(i-2,icg)=gloc(i-2,icg)+wang*E_tc*dthetg2
- gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)
+ gloc(nphi+i-2,icg)=wang*(E_theta+E_tc*dthett)+gloc(nphi+i-2,icg)
enddo
+ ethetacnstr=0.0d0
+ C print *,ithetaconstr_start,ithetaconstr_end,"TU"
+ do i=ithetaconstr_start,ithetaconstr_end
+ itheta=itheta_constr(i)
+ thetiii=theta(itheta)
+ difi=pinorm(thetiii-theta_constr0(i))
+ if (difi.gt.theta_drange(i)) then
+ difi=difi-theta_drange(i)
+ ethetacnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else if (difi.lt.-drange(i)) then
+ difi=difi+drange(i)
+ ethetacnstr=ethetcnstr+0.25d0*for_thet_constr(i)*difi**4
+ gloc(itheta+nphi-2,icg)=gloc(itheta+nphi-2,icg)
+ & +for_thet_constr(i)*difi**3
+ else
+ difi=0.0
+ endif
+ if (energy_dec) then
+ write (iout,'(a6,2i5,4f8.3,2e14.5)') "ethetc",
+ & i,itheta,rad2deg*thetiii,
+ & rad2deg*theta_constr0(i), rad2deg*theta_drange(i),
+ & rad2deg*difi,0.25d0*for_thet_constr(i)*difi**4,
+ & gloc(itheta+nphi-2,icg)
+ endif
+ enddo
+
C Ufff.... We've done all this!!!
return
end
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.
- &(itype(i).eq.ntyp1)) cycle
+c print *,i,itype(i-1),itype(i),itype(i-2)
+ if ((itype(i-1).eq.ntyp1).or.itype(i-2).eq.ntyp1
+ & .or.itype(i).eq.ntyp1) cycle
- C In current verion the ALL DUMMY ATOM POTENTIALS ARE OFF
-
+ C print *,i,theta(i)
if (iabs(itype(i+1)).eq.20) iblock=2
if (iabs(itype(i+1)).ne.20) iblock=1
dethetai=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
+ C print *,ethetai
-
if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
endif
enddo
#else
- read (ibond,*) junk,vbldp0,akp,rjunk,mp,ip,pstok
+ read (ibond,*) junk,vbldp0,vbldpdum,akp,rjunk,mp,ip,pstok
do i=1,ntyp
+ print *,i
read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
& j=1,nbondterm(i)),msc(i),isc(i),restok(i)
dsc(i) = vbldsc0(1,i)
write (iout,*) "Coefficients of the cumulants"
endif
read (ifourier,*) nloctyp
+
do i=0,nloctyp-1
read (ifourier,*,end=115,err=115)
- read (ifourier,*,end=115,err=115) (b(ii),ii=1,13)
+ read (ifourier,*,end=115,err=115) (b(ii,i),ii=1,13)
+#ifdef NEWCORR
+ read (ifourier,*,end=115,err=115) (bnew1(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,1,i),ii=1,3)
+ read (ifourier,*,end=115,err=115) (bnew1(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (bnew2(ii,2,i),ii=1,1)
+ read (ifourier,*,end=115,err=115) (eenew(ii,i),ii=1,1)
+#endif
if (lprint) then
write (iout,*) 'Type',i
- write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii),ii=1,13)
+ write (iout,'(a,i2,a,f10.5)') ('b(',ii,')=',b(ii,i),ii=1,13)
endif
- B1(1,i) = b(3)
- B1(2,i) = b(5)
- B1(1,-i) = b(3)
- B1(2,-i) = -b(5)
+c B1(1,i) = b(3)
+c B1(2,i) = b(5)
+c B1(1,-i) = b(3)
+c B1(2,-i) = -b(5)
c b1(1,i)=0.0d0
c b1(2,i)=0.0d0
+c B1tilde(1,i) = b(3)
+c B1tilde(2,i) =-b(5)
+c B1tilde(1,-i) =-b(3)
+c B1tilde(2,-i) =b(5)
+c b1tilde(1,i)=0.0d0
+c b1tilde(2,i)=0.0d0
+c B2(1,i) = b(2)
+c B2(2,i) = b(4)
+c B2(1,-i) =b(2)
+c B2(2,-i) =-b(4)
+ B1tilde(1,i) = b(3)
+ B1tilde(2,i) =-b(5)
+ B1tilde(1,-i) =-b(3)
+ B1tilde(2,-i) =b(5)
+ b1tilde(1,i)=0.0d0
+ b1tilde(2,i)=0.0d0
+ B2(1,i) = b(2)
+ B2(2,i) = b(4)
+ B2(1,-i) =b(2)
+ B2(2,-i) =-b(4)
c b2(1,i)=0.0d0
c b2(2,i)=0.0d0
goto 50
C---------------------- GB or BP potential -----------------------------
30 do i=1,ntyp
- read (isidep,*,end=116,err=116)(eps(i,j),j=i,ntyp)
+ read (isidep,*,end=117,err=117)(eps(i,j),j=i,ntyp)
enddo
- read (isidep,*,end=117,err=117)(sigma0(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(sigii(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(chip(i),i=1,ntyp)
- read (isidep,*,end=117,err=117)(alp(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(sigma0(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(sigii(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(chip(i),i=1,ntyp)
+ read (isidep,*,end=116,err=116)(alp(i),i=1,ntyp)
+C now we start reading lipid
+ do i=1,ntyp
+ read (isidep,*,end=1161,err=1161)(epslip(i,j),j=i,ntyp)
+ print *,"WARNING!!"
+ do j=1,ntyp
+ epslip(i,j)=epslip(i,j)+0.05d0
+ enddo
+ enddo
C For the GB potential convert sigma'**2 into chi'
if (ipot.eq.4) then
do i=1,ntyp
subroutine refsys(i2,i3,i4,e1,e2,e3,fail)
+c This subroutine calculates unit vectors of a local reference system
+c defined by atoms (i2), (i3), and (i4). The x axis is the axis from
+ implicit real*8 (a-h,o-z)
+ include 'DIMENSIONS'
+ c this subroutine calculates unity vectors of a local reference system
+ c defined by atoms (i2), (i3), and (i4). the x axis is the axis from
c atom (i3) to atom (i2), and the xy plane is the plane defined by atoms
c (i2), (i3), and (i4). z axis is directed according to the sign of the
- c vector product (i3)-(i2) and (i3)-(i4). Sets fail to .true. if atoms
+ c vector product (i3)-(i2) and (i3)-(i4). sets fail to .true. if atoms
c (i2) and (i3) or (i3) and (i4) coincide or atoms (i2), (i3), and (i4)
- c form a linear fragment. Returns vectors e1, e2, and e3.
- implicit real*8 (a-h,o-z)
- include 'DIMENSIONS'
+ c form a linear fragment. returns vectors e1, e2, and e3.
logical fail
double precision e1(3),e2(3),e3(3)
double precision u(3),z(3)
include 'COMMON.IOUNITS'
- include 'COMMON.CHAIN'
- include "COMMON.CHAIN"
- data coinc /1.0d-13/,align /1.0d-13/
+ double precision coinc/1.0D-13/,align /1.0D-13/
+c print *,'just initialize'
fail=.false.
- s1=0.0d0
- s2=0.0d0
+c print *,fail
+ s1=0.0
+ s2=0.0
+ print *,s1,s2
do 1 i=1,3
+ print *, i2,i3,i4
zi=c(i,i2)-c(i,i3)
ui=c(i,i4)-c(i,i3)
+ print *,zi,ui
s1=s1+zi*zi
s2=s2+ui*ui
z(i)=zi
2 if (s2.gt.coinc) goto 4
write(iout,1000) i3,i4,i1
fail=.true.
- do 5 i=1,3
- 5 c(i,i1)=0.0D0
return
+ print *,'two if pass'
4 s1=1.0/s1
s2=1.0/s2
v1=z(2)*u(3)-z(3)*u(2)
e2(1)=e1(3)*e3(2)-e1(2)*e3(3)
e2(2)=e1(1)*e3(3)-e1(3)*e3(1)
e2(3)=e1(2)*e3(1)-e1(1)*e3(2)
- print *,'just before leave'
- 1000 format (/1x,' * * * error - atoms',i4,' and',i4,' coincide.')
- 1010 format (/1x,' * * * error - atoms',2(i4,2h, ),i4,' form a linear')
+ 1000 format (/1x,' * * * Error - atoms',i4,' and',i4,' coincide.',
+ 1 'coordinates of atom',i4,' are set to zero.')
+ 1010 format (/1x,' * * * Error - atoms',2(i4,2h, ),i4,' form a linear',
+ 1 ' fragment. coordinates of atom',i4,' are set to zero.')
return
end
C
read (ithep,*,err=111,end=111) nthetyp,ntheterm,ntheterm2,
& ntheterm3,nsingle,ndouble
+ C print *, "tu"
nntheterm=max0(ntheterm,ntheterm2,ntheterm3)
+ write(iout,*) "I am here",ntyp1
read (ithep,*,err=111,end=111) (ithetyp(i),i=1,ntyp1)
+C write(iout,*) "I am herew"
do i=-ntyp1,-1
ithetyp(i)=-ithetyp(-i)
enddo
C
C 6/23/01 Read parameters for double torsionals
C
- do i=1,ntortyp
- do j=1,ntortyp
- do k=1,ntortyp
+C do i=1,ntortyp
+C do j=1,ntortyp
+C do k=1,ntortyp
+ do iblock=1,2
+ do i=0,ntortyp-1
+ do j=-ntortyp+1,ntortyp-1
+ do k=-ntortyp+1,ntortyp-1
read (itordp,'(3a1)',end=114,err=114) t1,t2,t3
- c write (iout,*) "OK onelett",
- c & i,j,k,t1,t2,t3
+ write (iout,*) "OK onelett",
+ & i,j,k,t1,t2,t3
- if (t1.ne.toronelet(i) .or. t2.ne.toronelet(j)
- & .or. t3.ne.toronelet(k)) then
+ if (t1.ne.onelett(i) .or. t2.ne.onelett(j)
+ & .or. t3.ne.onelett(k)) then
write (iout,*) "Error in double torsional parameter file",
& i,j,k,t1,t2,t3
#ifdef MPI
C
C Calculate the virtual-bond-angle energy.
C
- call ebend(ebe)
+C print *,'Bend energy finished.'
+ call ebend(ebe,ethetacnstr)
+ cd print *,'Bend energy finished.'
C
C Calculate the SC local energy.
C
ichir21=isign(1,itype(i))
ichir22=isign(1,itype(i))
endif
+ if (i.eq.3) then
+ y(1)=0.0D0
+ y(2)=0.0D0
+ else
- if (i.gt.3 .and. itype(i-2).ne.ntyp1) then
+ if (i.gt.3 .and. itype(i-3).ne.ntyp1) then
#ifdef OSF
phii=phi(i)
- icrc=0
- call proc_proc(phii,icrc)
+ c icrc=0
+ c call proc_proc(phii,icrc)
if (icrc.eq.1) phii=150.0
#else
phii=phi(i)
y(1)=0.0D0
y(2)=0.0D0
endif
- if (i.lt.nres .and. itype(i).ne.ntyp1) then
+ endif
+ if (i.lt.nres .and. itype(i+1).ne.ntyp1) then
#ifdef OSF
phii1=phi(i+1)
- icrc=0
- call proc_proc(phii1,icrc)
+ c icrc=0
+ c call proc_proc(phii1,icrc)
if (icrc.eq.1) phii1=150.0
phii1=pinorm(phii1)
z(1)=cos(phii1)
include "COMMON.FREE"
include "COMMON.CONTROL"
include "COMMON.ENERGIES"
+ include "COMMON.SPLITELE"
+ include "COMMON.SBRIDGE"
character*800 controlcard
integer i,j,k,ii,n_ene_found
integer ind,itype1,itype2,itypf,itypsc,itypp
projects / unres.git / commitdiff