X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2Fenergy_p_new.F;h=a954783d8b4c8011e3f85f8655f93f20369aa9fc;hb=c6f75b173756c102483e9df7d68aa1afd085e8ff;hp=3ca5082016eaa3634d0e542d551640258e65df8d;hpb=dea1134ff91a596fb8d8f79b621540bfa7e295e5;p=unres.git diff --git a/source/wham/src/energy_p_new.F b/source/wham/src/energy_p_new.F index 3ca5082..a954783 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) @@ -3706,15 +3708,19 @@ c c c For Gaussian-type Urestr c - ehomology_constr=(waga_dist*odleg+waga_angle*kat+ - & waga_theta*Eval+waga_d*Erot)*waga_homology(iset) +c ehomology_constr=(waga_dist*odleg+waga_angle*kat+ +c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset) + ehomology_constr=waga_dist*odleg+waga_angle*kat+ + & waga_theta*Eval+waga_d*Erot c write (iout,*) "ehomology_constr=",ehomology_constr else c c For Lorentzian-type Urestr c - ehomology_constr=(-waga_dist*odleg+waga_angle*kat+ - & waga_theta*Eval+waga_d*Erot)*waga_homology(iset) +c ehomology_constr=(-waga_dist*odleg+waga_angle*kat+ +c & waga_theta*Eval+waga_d*Erot)*waga_homology(iset) + ehomology_constr=-waga_dist*odleg+waga_angle*kat+ + & waga_theta*Eval+waga_d*Erot c write (iout,*) "ehomology_constr=",ehomology_constr endif #ifdef DEBUG @@ -3740,6 +3746,7 @@ 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' @@ -4066,6 +4073,7 @@ 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' @@ -4547,6 +4555,7 @@ 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' @@ -5198,6 +5207,7 @@ 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' @@ -5251,6 +5261,11 @@ 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 @@ -5263,6 +5278,9 @@ c &gloc_sc(intertyp,i-3,icg) & ,(v2sccor(j,intertyp,itori,itori1),j=1,6) gsccor_loc(i-3)=gsccor_loc(i-3)+gloci enddo !intertyp +#ifdef DEBUG + write (iout,*) "i",i,(tauangle(j,i),j=1,3),esccor_ii +#endif enddo c do i=1,nres c write (iout,*) "W@T@F", gloc_sc(1,i,icg),gloc(i,icg) @@ -5584,6 +5602,10 @@ 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) +#undef DEBUG n_corr=n_corr+1 else if (j1.eq.j) then C Contacts I-J and I-(J+1) occur simultaneously. @@ -5871,11 +5893,11 @@ 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