X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=13267daff3bffe2fd4665b9f5318f880b1d28978;hb=42251e287a50083c0337e4d78b357b370f832666;hp=5cfdcceb396437fcc8ee04e406d85060de91f610;hpb=de23d8e8b24537c36712f253d5820dbff8607f89;p=unres.git diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 5cfdcce..13267da 100644 --- a/source/wham/src/energy_p_new.F +++ b/source/wham/src/energy_p_new.F @@ -2,6 +2,7 @@ implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' #ifndef ISNAN external proc_proc @@ -133,7 +134,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr + & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei & +wdfa_beta*edfabet #else @@ -144,7 +145,7 @@ c write (iout,*) "ft(6)",fact(6)," evdw",evdw," evdw_t",evdw_t & +wcorr6*fact(5)*ecorr6+wturn4*fact(3)*eello_turn4 & +wturn3*fact(2)*eello_turn3+wturn6*fact(5)*eturn6 & +wel_loc*fact(2)*eel_loc+edihcnstr+wtor_d*fact(2)*etors_d - & +wbond*estr+wsccor*fact(1)*esccor+ehomology_constr + & +wbond*estr+wsccor*fact(1)*esccor!+ehomology_constr & +wdfa_dist*edfadis+wdfa_tor*edfator+wdfa_nei*edfanei & +wdfa_beta*edfabet #endif @@ -1820,6 +1821,7 @@ C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' include 'COMMON.CONTROL' include 'COMMON.IOUNITS' include 'COMMON.GEO' @@ -3149,7 +3151,7 @@ c MODELLER restraint function implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' - + include 'DIMENSIONS.FREE' integer nnn, i, j, k, ki, irec, l integer katy, odleglosci, test7 real*8 odleg, odleg2, odleg3, kat, kat2, kat3, gdih(max_template) @@ -3180,7 +3182,7 @@ c include 'COMMON.SETUP' include 'COMMON.NAMES' - do i=1,19 + do i=1,max_template distancek(i)=9999999.9 enddo @@ -3199,6 +3201,7 @@ c write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d dij=dist(i,j) c write (iout,*) "dij(",i,j,") =",dij do k=1,constr_homology + if(.not.l_homo(k,ii)) cycle distance(k)=odl(k,ii)-dij c write (iout,*) "distance(",k,") =",distance(k) c @@ -3218,7 +3221,17 @@ c endif enddo - min_odl=minval(distancek) +c min_odl=minval(distancek) + do kk=1,constr_homology + if(l_homo(kk,ii)) then + min_odl=distancek(kk) + exit + endif + enddo + do kk=1,constr_homology + if(l_homo(kk,ii) .and. distancek(kk).lt.min_odl) + & min_odl=distancek(kk) + enddo c write (iout,* )"min_odl",min_odl #ifdef DEBUG write (iout,*) "ij dij",i,j,dij @@ -3231,6 +3244,7 @@ c write (iout,* )"min_odl",min_odl c Nie wiem po co to liczycie jeszcze raz! c odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ c & (2*(sigma_odl(i,j,k))**2)) + if(.not.l_homo(k,ii)) cycle if (waga_dist.ge.0.0d0) then c c For Gaussian-type Urestr @@ -3281,6 +3295,7 @@ c godl=dexp(((-(distance(i,j,k)**2)/(2*(sigma_odl(i,j,k))**2)) c & *waga_dist)+min_odl c sgodl=-godl(k)*distance(k)*sigma_odl(k,ii)*waga_dist c + if(.not.l_homo(k,ii)) cycle if (waga_dist.ge.0.0d0) then c For Gaussian-type Urestr c @@ -3744,6 +3759,7 @@ c implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' include 'COMMON.LOCAL' include 'COMMON.GEO' include 'COMMON.INTERACT' @@ -4070,6 +4086,7 @@ C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' include 'COMMON.LOCAL' include 'COMMON.GEO' include 'COMMON.INTERACT' @@ -4099,7 +4116,7 @@ c write (iout,*) "ithetyp",(ithetyp(i),i=1,ntyp1) coskt(k)=dcos(k*theti2) sinkt(k)=dsin(k*theti2) enddo - if (i.gt.3 .and. itype(i-3).ne.ntyp1) then + if (i.gt.3 .and. itype(max0(i-3,1)).ne.ntyp1) then #ifdef OSF phii=phi(i) if (phii.ne.phii) phii=150.0 @@ -4551,6 +4568,7 @@ C implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' include 'COMMON.GEO' include 'COMMON.LOCAL' include 'COMMON.VAR' @@ -5202,6 +5220,7 @@ c amino-acid residues. implicit real*8 (a-h,o-z) include 'DIMENSIONS' include 'DIMENSIONS.ZSCOPT' + include 'DIMENSIONS.FREE' include 'COMMON.VAR' include 'COMMON.GEO' include 'COMMON.LOCAL' @@ -5222,6 +5241,7 @@ c write (iout,*) "EBACK_SC_COR",itau_start,itau_end,nterm_sccor esccor=0.0D0 do i=itau_start,itau_end 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) @@ -5255,11 +5275,9 @@ c 3 = SC...Ca...Ca...SCi cosphi=dcos(j*tauangle(intertyp,i)) sinphi=dsin(j*tauangle(intertyp,i)) esccor=esccor+v1ij*cosphi+v2ij*sinphi -#define DEBUG #ifdef DEBUG esccor_ii=esccor_ii+v1ij*cosphi+v2ij*sinphi #endif -#undef DEBUG gloci=gloci+j*(v2ij*cosphi-v1ij*sinphi) enddo gloc_sc(intertyp,i-3,icg)=gloc_sc(intertyp,i-3,icg)+wsccor*gloci @@ -5596,6 +5614,10 @@ c & ' jj=',jj,' kk=',kk C Contacts I-J and (I+1)-(J+1) or (I+1)-(J-1) occur simultaneously. C The system gains extra energy. ecorr=ecorr+ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0) +#ifdef DEBUG + write (iout,*) "ecorr",i,j,i+1,j1, + & ehbcorr(i,j,i+1,j1,jj,kk,0.72D0,0.32D0) +#endif n_corr=n_corr+1 else if (j1.eq.j) then C Contacts I-J and I-(J+1) occur simultaneously. @@ -5883,11 +5905,11 @@ cd ees0pkl=0.0D0 cd ees0pij=1.0D0 cd ees0mkl=0.0D0 cd ees0mij=1.0D0 -c write (iout,*)'Contacts have occurred for peptide groups',i,j, -c & ' and',k,l -c write (iout,*)'Contacts have occurred for peptide groups', -c & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l -c & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees +cd write (iout,*)'Contacts have occurred for peptide groups',i,j, +cd & ' and',k,l +cd write (iout,*)'Contacts have occurred for peptide groups', +cd & i,j,' fcont:',eij,' eij',' eesij',ees0pij,ees0mij,' and ',k,l +cd & ,' fcont ',ekl,' eeskl',ees0pkl,ees0mkl,' ees=',ees C Calculate the multi-body contribution to energy. ecorr=ecorr+ekont*ees if (calc_grad) then