X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new_barrier.F;h=539102bac3da35bc2ed268e56a4250a0d775f05f;hb=011527c812bc7565286683042533a07bc550e130;hp=209726583b02033008626d99022a4bef61b4ef82;hpb=af72f8e89a5d33f0d86ba898d6c5bbbda4b25b84;p=unres.git diff --git a/source/unres/src_MD-M/energy_p_new_barrier.F b/source/unres/src_MD-M/energy_p_new_barrier.F index 2097265..539102b 100644 --- a/source/unres/src_MD-M/energy_p_new_barrier.F +++ b/source/unres/src_MD-M/energy_p_new_barrier.F @@ -85,7 +85,7 @@ C FG slaves receive the WEIGHTS array 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 @@ -98,6 +98,7 @@ c endif 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) @@ -117,10 +118,13 @@ C Gay-Berne-Vorobjev potential (shifted LJ, angular dependence). 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 @@ -441,7 +445,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'mpif.h' #endif double precision gradbufc(3,maxres),gradbufx(3,maxres), - & glocbuf(4*maxres),gradbufc_sum(3,maxres) + & glocbuf(4*maxres),gradbufc_sum(3,maxres),gloc_scbuf(3,maxres) include 'COMMON.SETUP' include 'COMMON.IOUNITS' include 'COMMON.FFIELD' @@ -453,6 +457,7 @@ cMS$ATTRIBUTES C :: proc_proc include 'COMMON.CONTROL' include 'COMMON.TIME1' include 'COMMON.MAXGRAD' + include 'COMMON.SCCOR' #ifdef TIMING time01=MPI_Wtime() #endif @@ -695,7 +700,6 @@ c enddo & +wturn3*gel_loc_turn3(i) & +wturn6*gel_loc_turn6(i) & +wel_loc*gel_loc_loc(i) - & +wsccor*gsccor_loc(i) enddo #ifdef DEBUG write (iout,*) "gloc after adding corr" @@ -714,6 +718,21 @@ c enddo do i=1,4*nres glocbuf(i)=gloc(i,icg) enddo +#define DEBUG +#ifdef DEBUG + write (iout,*) "gloc_sc before reduce" + do i=1,nres + do j=1,1 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +#undef DEBUG + do i=1,nres + do j=1,3 + gloc_scbuf(j,i)=gloc_sc(j,i,icg) + enddo + enddo time00=MPI_Wtime() call MPI_Barrier(FG_COMM,IERR) time_barrier_g=time_barrier_g+MPI_Wtime()-time00 @@ -725,6 +744,19 @@ c enddo call MPI_Reduce(glocbuf(1),gloc(1,icg),4*nres, & MPI_DOUBLE_PRECISION,MPI_SUM,king,FG_COMM,IERR) time_reduce=time_reduce+MPI_Wtime()-time00 + 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 +#ifdef DEBUG + write (iout,*) "gloc_sc after reduce" + do i=1,nres + do j=1,1 + write (iout,*) i,j,gloc_sc(j,i,icg) + enddo + enddo +#endif +#undef DEBUG #ifdef DEBUG write (iout,*) "gloc after reduce" do i=1,4*nres @@ -2309,6 +2341,7 @@ C 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 @@ -2689,7 +2722,7 @@ C 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 @@ -2732,6 +2765,7 @@ c call vec_and_deriv time01=MPI_Wtime() #endif call set_matrices +c write (iout,*) "after set matrices" #ifdef TIMING time_mat=time_mat+MPI_Wtime()-time01 #endif @@ -2768,6 +2802,7 @@ c 9/27/08 AL Split the interaction loop to ensure load balancing of turn terms 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 @@ -2860,7 +2895,7 @@ C------------------------------------------------------------------------------- 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 @@ -3630,7 +3665,7 @@ c write (iout,*) "eturn4 i",i," j",j," j1",j1," j2",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)) @@ -5524,7 +5559,8 @@ c lprn=.true. 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)) @@ -5617,9 +5653,11 @@ C Set lprn=.true. for debugging lprn=.false. c lprn=.true. etors_d=0.0D0 +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 itori=itortyp(itype(i-2)) itori1=itortyp(itype(i-1)) itori2=itortyp(itype(i)) @@ -5692,29 +5730,53 @@ c amino-acid residues. 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 - if (itype(i-2).eq.21 .or. itype(i-1).eq.21) cycle + do i=itau_start,itau_end + if ((itype(i-2).eq.ntyp1).or.(itype(i-1).eq.ntyp1)) cycle 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,v1ij*cosphi+v2ij*sinphi,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) + & 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) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci + enddo !intertyp enddo + return end c----------------------------------------------------------------------------