X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA%2Fenergy_p_new_barrier.F;h=4ca78f8cf9851eeca0b5c4ed0b3b8c48d4a714c1;hb=c9b1860a53fbd6d95cdb6301b45aa4a114187196;hp=a46c47d8e854b05ea4a19c78f383794ef431087c;hpb=68923111d906210c48e2e03a97598fecd3ebd240;p=unres.git diff --git a/source/unres/src_CSA/energy_p_new_barrier.F b/source/unres/src_CSA/energy_p_new_barrier.F index a46c47d..4ca78f8 100644 --- a/source/unres/src_CSA/energy_p_new_barrier.F +++ b/source/unres/src_CSA/energy_p_new_barrier.F @@ -1082,6 +1082,9 @@ C include 'COMMON.NAMES' include 'COMMON.IOUNITS' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif dimension gg(3) c write(iout,*)'Entering ELJ nnt=',nnt,' nct=',nct,' expon=',expon evdw=0.0D0 @@ -1991,6 +1994,9 @@ C include 'COMMON.NAMES' include 'COMMON.IOUNITS' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif dimension gg(3) cd print *,'Entering Esoft_sphere nnt=',nnt,' nct=',nct evdw=0.0D0 @@ -2063,6 +2069,9 @@ C include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -2421,6 +2430,9 @@ C-------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -2875,6 +2887,9 @@ C include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -3037,6 +3052,9 @@ C------------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -3680,6 +3698,9 @@ C Third- and fourth-order contributions from turns include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -3780,6 +3801,9 @@ C Third- and fourth-order contributions from turns include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VECTORS' include 'COMMON.FFIELD' @@ -5842,28 +5866,52 @@ 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 + 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 c---------------------------------------------------------------------------- @@ -5878,6 +5926,9 @@ C contribution equal to sqrt(eps(i,j)*eps(i+1,j+1)) is added. include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif double precision gx(3),gx1(3) logical lprn @@ -5932,6 +5983,9 @@ c------------------------------------------------------------------------------ include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif double precision gx(3),gx1(3) logical lprn lprn=.false. @@ -5985,6 +6039,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.CONTROL' include 'COMMON.LOCAL' double precision gx(3),gx1(3),time00 @@ -6277,6 +6334,9 @@ c------------------------------------------------------------------------------ parameter (max_cont=maxconts) parameter (max_dim=26) include "COMMON.CONTACTS" +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif double precision zapas(max_dim,maxconts,max_fg_procs), & zapas_recv(max_dim,maxconts,max_fg_procs) common /przechowalnia/ zapas @@ -6348,6 +6408,9 @@ C This subroutine calculates multi-body contributions to hydrogen-bonding include 'COMMON.LOCAL' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.CHAIN' include 'COMMON.CONTROL' double precision gx(3),gx1(3) @@ -6718,6 +6781,9 @@ c------------------------------------------------------------------------------ parameter (max_cont=maxconts) parameter (max_dim=70) include "COMMON.CONTACTS" +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif double precision zapas(max_dim,maxconts,max_fg_procs), & zapas_recv(max_dim,maxconts,max_fg_procs) common /przechowalnia/ zapas @@ -6771,6 +6837,9 @@ c------------------------------------------------------------------------------ include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif double precision gx(3),gx1(3) logical lprn lprn=.false. @@ -6859,6 +6928,9 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -6924,6 +6996,9 @@ C include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -7302,6 +7377,9 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -7414,6 +7492,9 @@ C--------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -7818,6 +7899,9 @@ c-------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -7958,6 +8042,9 @@ c-------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -7966,18 +8053,18 @@ c-------------------------------------------------------------------------- logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ /j\ -C / \ / \ -C /| o | | o |\ -C \ j|/k\| / \ |/k\|l / -C \ / \ / \ / \ / -C o o o o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ /j\ C +C / \ / \ C +C /| o | | o |\ C +C \ j|/k\| / \ |/k\|l / C +C \ / \ / \ / \ / C +C o o o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC itk=itortyp(itype(k)) s1= scalar2(AEAb1(1,2,imat),CUgb2(1,i)) @@ -8062,27 +8149,30 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' logical swap double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2), - & auxvec1(2),auxvec2(1),auxmat1(2,2) + & auxvec1(2),auxvec2(2),auxmat1(2,2) logical lprn common /kutas/ lprn CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C \ /l\ /j\ / -C \ / \ / \ / -C o| o | | o |o -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C \ /l\ /j\ / C +C \ / \ / \ / C +C o| o | | o |o C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC cd write (2,*) 'eello6_graph2: i,',i,' j',j,' k',k,' l',l C AL 7/4/01 s1 would occur in the sixth-order moment, @@ -8247,24 +8337,27 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' double precision vv(2),pizda(2,2),auxmat(2,2),auxvec(2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C j|/k\| / |/k\|l / -C / \ / / \ / -C / o / o -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C j|/k\| / |/k\|l / C +C / \ / / \ / C +C / o / o C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective @@ -8362,6 +8455,9 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO' @@ -8370,18 +8466,18 @@ c---------------------------------------------------------------------------- & auxvec1(2),auxmat1(2,2) logical swap CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC -C -C Parallel Antiparallel -C -C o o -C /l\ / \ /j\ -C / \ / \ / \ -C /| o |o o| o |\ -C \ j|/k\| \ |/k\|l -C \ / \ \ / \ -C o \ o \ -C i i -C +C C +C Parallel Antiparallel C +C C +C o o C +C /l\ / \ /j\ C +C / \ / \ / \ C +C /| o |o o| o |\ C +C \ j|/k\| \ |/k\|l C +C \ / \ \ / \ C +C o \ o \ C +C i i C +C C CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC C C 4/7/01 AL Component s1 was removed, because it pertains to the respective @@ -8606,6 +8702,9 @@ c---------------------------------------------------------------------------- include 'COMMON.DERIV' include 'COMMON.INTERACT' include 'COMMON.CONTACTS' +#ifdef MOMENT + include 'COMMON.CONTACTS.MOMENT' +#endif include 'COMMON.TORSION' include 'COMMON.VAR' include 'COMMON.GEO'