X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_MD-M%2Fenergy_p_new-sep_barrier.F;h=4e7691d29d59de66358170013aad0fc491ddf82c;hb=9b34a2f96dcd2b17215a7751bfa9840b95ebd75e;hp=c0b4c84f9f32c213d95cfec2ec1b9f5124867d3e;hpb=a8d848a53132a158ba39f3aa1cb20cb382d18f84;p=unres.git

diff --git a/source/unres/src_MD-M/energy_p_new-sep_barrier.F b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
index c0b4c84..4e7691d 100644
--- a/source/unres/src_MD-M/energy_p_new-sep_barrier.F
+++ b/source/unres/src_MD-M/energy_p_new-sep_barrier.F
@@ -1452,11 +1452,19 @@ C
 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)
@@ -1478,12 +1486,17 @@ C
         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)
@@ -1509,10 +1522,13 @@ c
 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)
@@ -1531,10 +1547,11 @@ c
 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