time_Bcastw=time_Bcastw+MPI_Wtime()-time00
c call chainbuild_cart
endif
-c print *,'Processor',myrank,' calling etotal ipot=',ipot
+C print *,'Processor',myrank,' calling etotal ipot=',ipot
c print *,'Processor',myrank,' nnt=',nnt,' nct=',nct
#else
c if (modecalc.eq.12.or.modecalc.eq.14) then
C
C Compute the side-chain and electrostatic interaction energy
C
+C write(iout,*) "zaczynam liczyc energie"
goto (101,102,103,104,105,106) ipot
C Lennard-Jones potential.
101 call elj(evdw)
goto 107
C Soft-sphere potential
106 call e_softsphere(evdw)
+C write(iout,*) "skonczylem ipoty"
+
C
C Calculate electrostatic (H-bonding) energy of the main chain.
C
107 continue
+C write(iout,*) "skonczylem ipoty"
cmc
cmc Sep-06: egb takes care of dynamic ss bonds too
cmc
#endif
double precision gradbufc(3,maxres),gradbufx(3,maxres),
& glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres)
-#endif
include 'COMMON.SETUP'
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
do i=1,4*nres
glocbuf(i)=gloc(i,icg)
enddo
-#define DEBUG
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc before reduce"
do i=1,nres
call MPI_Reduce(gloc_scbuf(1,1),gloc_sc(1,1,icg),3*nres,
& MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR)
time_reduce=time_reduce+MPI_Wtime()-time00
-#define DEBUG
+#undef DEBUG
#ifdef DEBUG
write (iout,*) "gloc_sc after reduce"
do i=1,nres
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 write(iout,*) (itype(i-2))
iti = itortyp(itype(i-2))
else
iti=ntortyp+1
dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
& erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),eel_loc_ij
common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
& dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
& num_conti,j1,j2
time01=MPI_Wtime()
#endif
call set_matrices
+c write (iout,*) "after set matrices"
#ifdef TIMING
time_mat=time_mat+MPI_Wtime()-time01
#endif
C
C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
+c write(iout,*) "przed turnem3 loop"
do i=iturn3_start,iturn3_end
if (itype(i).eq.21 .or. itype(i+1).eq.21
& .or. itype(i+2).eq.21 .or. itype(i+3).eq.21) cycle
dimension ggg(3),gggp(3),gggm(3),erij(3),dcosb(3),dcosg(3),
& erder(3,3),uryg(3,3),urzg(3,3),vryg(3,3),vrzg(3,3)
double precision acipa(2,2),agg(3,4),aggi(3,4),aggi1(3,4),
- & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4)
+ & aggj(3,4),aggj1(3,4),a_temp(2,2),muij(4),a22,a23,a32,a33
common /locel/ a_temp,agg,aggi,aggi1,aggj,aggj1,a22,a23,a32,a33,
& dxi,dyi,dzi,dx_normi,dy_normi,dz_normi,xmedi,ymedi,zmedi,
& num_conti,j1,j2
iti1=itortyp(itype(i+1))
iti2=itortyp(itype(i+2))
iti3=itortyp(itype(i+3))
-c write(iout,*) "iti1",iti1," iti2",iti2," iti3",iti3
+C write(iout,*) i,"iti1",iti1," iti2",iti2," iti3",iti3,itype(i+3)
call transpose2(EUg(1,1,i+1),e1t(1,1))
call transpose2(Eug(1,1,i+2),e2t(1,1))
call transpose2(Eug(1,1,i+3),e3t(1,1))
logical lprn /.false./, lprn1 /.false./
etheta=0.0D0
do i=ithet_start,ithet_end
- if (itype(i-1).eq.21) cycle
+ if ((itype(i-1).eq.ntyp1).or.(itype(i-2).eq.ntyp1).or.
+ &(itype(i).eq.ntyp1)) cycle
dethetai=0.0d0
dephii=0.0d0
dephii1=0.0d0
coskt(k)=dcos(k*theti2)
sinkt(k)=dsin(k*theti2)
enddo
- if (i.gt.3 .and. itype(i-2).ne.21) then
+C if (i.gt.3) then
+ if (i.gt.3 .and. itype(imax0(i-3,1)).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 .and. itype(i).ne.21) 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
& i,theta(i)*rad2deg,phii*rad2deg,
& phii1*rad2deg,ethetai
etheta=etheta+ethetai
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'ebend',i,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
gloc(nphi+i-2,icg)=wang*dethetai
etors=0.0D0
do i=iphi_start,iphi_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21) cycle
+ & .or. itype(i).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
etors_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
include 'COMMON.IOUNITS'
include 'COMMON.FFIELD'
include 'COMMON.TORCNSTR'
+ include 'COMMON.CONTROL'
logical lprn
C Set lprn=.true. for debugging
lprn=.false.
c lprn=.true.
etors_d=0.0D0
-c write(iout,*) "a tu??"
+C write(iout,*) "a tu??"
do i=iphid_start,iphid_end
if (itype(i-2).eq.21 .or. itype(i-1).eq.21
- & .or. itype(i).eq.21 .or. itype(i+1).eq.21) cycle
+ & .or. itype(i).eq.21 .or. itype(i+1).eq.21
+ & .or. itype(i-3).eq.ntyp1) cycle
+ etors_d_ii=0.0D0
itori=itortyp(itype(i-2))
itori1=itortyp(itype(i-1))
itori2=itortyp(itype(i))
sinphi2=dsin(j*phii1)
etors_d=etors_d+v1cij*cosphi1+v1sij*sinphi1+
& v2cij*cosphi2+v2sij*sinphi2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cij*cosphi1+v1sij*sinphi1+v2cij*cosphi2+v2sij*sinphi2
gloci1=gloci1+j*(v1sij*cosphi1-v1cij*sinphi1)
gloci2=gloci2+j*(v2sij*cosphi2-v2cij*sinphi2)
enddo
sinphi1m2=dsin(l*phii-(k-l)*phii1)
etors_d=etors_d+v1cdij*cosphi1p2+v2cdij*cosphi1m2+
& v1sdij*sinphi1p2+v2sdij*sinphi1m2
+ if (energy_dec) etors_d_ii=etors_d_ii+
+ & v1cdij*cosphi1p2+v2cdij*cosphi1m2+
+ & v1sdij*sinphi1p2+v2sdij*sinphi1m2
gloci1=gloci1+l*(v1sdij*cosphi1p2+v2sdij*cosphi1m2
& -v1cdij*sinphi1p2-v2cdij*sinphi1m2)
gloci2=gloci2+(k-l)*(v1sdij*cosphi1p2-v2sdij*cosphi1m2
& -v1cdij*sinphi1p2+v2cdij*sinphi1m2)
enddo
enddo
+ if (energy_dec) write (iout,'(a6,i5,0pf7.3)')
+ & 'etor_d',i,etors_d_ii
gloc(i-3,icg)=gloc(i-3,icg)+wtor_d*gloci1
gloc(i-2,icg)=gloc(i-2,icg)+wtor_d*gloci2
enddo
projects / unres.git / blobdiff