C Loop over i,i+2 and i,i+3 pairs of the peptide groups
C
do i=iturn3_start,iturn3_end
- if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
- & .or. itype(i+4).eq.ntyp1
- & ) cycle
+c AL 7/8/16 CHUJ DUPA I KAMIENI KUPA. PRZECIEZ TO BYLO KURWA MAC W INNYCH
+C WERSJACH DAWNO DO CHUJA JEBANEGO POPRAWIONE!!!
+c Wylaczamy oddzialywanie 1-3 tylko wtedy gdy ktoras grupa peptydowa
+c jest dummy a to oznacza, ze reszta i lub i+1 lub i+2 lub i+3 jest dummy
+c reszta i0-1 do tego nie nalezy!
+c if (itype(i).eq.ntyp1.or. itype(i+1).eq.ntyp1
+c & .or. itype(i+2).eq.ntyp1 .or. itype(i+3).eq.ntyp1
+c & .or. itype(i-1).eq.ntyp1
+c & .or. itype(i+4).eq.ntyp1
+c & ) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+ & .or. itype(i+2).eq.ntyp1
+ & .or. itype(i+3).eq.ntyp1) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
num_cont_hb(i)=num_conti
enddo
do i=iturn4_start,iturn4_end
+c JAK WYZEJ!!!
+c if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+c & .or. itype(i+3).eq.ntyp1
+c & .or. itype(i+4).eq.ntyp1
+c & .or. itype(i+5).eq.ntyp1
+c & .or. itype(i-1).eq.ntyp1
+c & ) cycle
if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
& .or. itype(i+3).eq.ntyp1
& .or. itype(i+4).eq.ntyp1
- & .or. itype(i+5).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
- & ) cycle
+ & ) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c Loop over all pairs of interacting peptide groups except i,i+2 and i,i+3
c
do i=iatel_s,iatel_e
- if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
- & .or. itype(i+2).eq.ntyp1
- & .or. itype(i-1).eq.ntyp1
- &) cycle
+C PRZECIEZ TU ODDZIALUUJA GRUPY PEPTYDOWE MIEDZY RESZTAMI I I+1 oraz j j+1
+c po co sprawdzac typy reszt i-1 oraz i-2?
+c if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1
+c & .or. itype(i+2).eq.ntyp1
+c & .or. itype(i-1).eq.ntyp1
+c &) cycle
+ if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) cycle
dxi=dc(1,i)
dyi=dc(2,i)
dzi=dc(3,i)
c write (iout,*) 'i',i,' ielstart',ielstart(i),' ielend',ielend(i)
num_conti=num_cont_hb(i)
do j=ielstart(i),ielend(i)
- if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
- & .or.itype(j+2).eq.ntyp1
- & .or.itype(j-1).eq.ntyp1
- &) cycle
+c if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1
+c & .or.itype(j+2).eq.ntyp1
+c & .or.itype(j-1).eq.ntyp1
+cc &) cycle
+ if (itype(j).eq.ntyp1 .or. itype(j+1).eq.ntyp1) cycle
call eelecij_scale(i,j,ees,evdw1,eel_loc)
enddo ! j
num_cont_hb(i)=num_conti