From: Adam Sieradzan <adasko@piasek4.chem.univ.gda.pl>
Date: Mon, 16 Sep 2019 08:42:57 +0000 (+0200)
Subject: critical bugfix for nucleic sequence reading
X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=commitdiff_plain;h=6838b92b256fbeb9953f1e77eed0a0ec68b12192;p=unres4.git

critical bugfix for nucleic sequence reading
---

diff --git a/source/unres/energy.F90 b/source/unres/energy.F90
index 6c60e98..050c38b 100644
--- a/source/unres/energy.F90
+++ b/source/unres/energy.F90
@@ -329,8 +329,9 @@
           weights_(41)=wcatcat
           weights_(42)=wcatprot
           weights_(46)=wscbase
-          weights_(47)=wscpho
-          weights_(48)=wpeppho
+          weights_(47)=wpepbase
+          weights_(48)=wscpho
+          weights_(49)=wpeppho
 !          wcatcat= weights(41)
 !          wcatprot=weights(42)
 
@@ -376,8 +377,9 @@
           wcatcat= weights(41)
           wcatprot=weights(42)
           wscbase=weights(46)
-          wscpho=weights(47)
-          wpeppho=weights(48)
+          wpepbase=weights(47)
+          wscpho=weights(48)
+          wpeppho=weights(49)
 !      welpsb=weights(28)*fact(1)
 !
 !      wcorr_nucl= weights(37)*fact(1)
@@ -1201,7 +1203,7 @@
       wcorr3_nucl=weights(38)*fact(2)
       wtor_nucl=  weights(35)*fact(1)
       wtor_d_nucl=weights(36)*fact(2)
-
+      wpepbase=weights(47)*fact(1)
       return
       end subroutine rescale_weights
 !-----------------------------------------------------------------------------
diff --git a/source/unres/io.F90 b/source/unres/io.F90
index 7bcc5e2..b2ebc22 100644
--- a/source/unres/io.F90
+++ b/source/unres/io.F90
@@ -849,8 +849,9 @@
           weights(41)=wcatcat
           weights(42)=wcatprot
           weights(46)=wscbase
-          weights(47)=wscpho
-          weights(48)=wpeppho
+          weights(47)=wpepbase
+          weights(48)=wscpho
+          weights(49)=wpeppho
 
       if(me.eq.king.or..not.out1file) &
        write (iout,10) wsc,wscp,welec,wvdwpp,wbond,wang,wscloc,wtor,&
@@ -1055,7 +1056,7 @@
         do i=1,nres_molec(molec)
           itmp=itmp+1
           istype(itmp)=sugarcode(sequence(i,molec)(1:1),i)
-          itype(itmp,molec)=rescode(i,sequence(i,molec)(2:2),iscode,molec)
+          itype(itmp,molec)=rescode(i,sequence(i,molec)(1:2),iscode,molec)
         enddo
        endif