Merge branch 'adasko' of mmka.chem.univ.gda.pl:unres into adasko

[unres.git] / source / unres / src_MD-M / gen_rand_conf.F

diff --git a/source/unres/src_MD-M/gen_rand_conf.F b/source/unres/src_MD-M/gen_rand_conf.F
index d870f55..6caa718 100644 (file)
--- a/source/unres/src_MD-M/gen_rand_conf.F
+++ b/source/unres/src_MD-M/gen_rand_conf.F
@@ -15,10 +15,10 @@ cd    print *,' CG Processor',me,' maxgen=',maxgen
       maxsi=100
 cd    write (iout,*) 'Gen_Rand_conf: nstart=',nstart
       if (nstart.lt.5) then
-        it1=itype(2)
-        phi(4)=gen_phi(4,itype(2),itype(3))
+        it1=iabs(itype(2))
+        phi(4)=gen_phi(4,iabs(itype(2)),iabs(itype(3)))
 c       write(iout,*)'phi(4)=',rad2deg*phi(4)
-        if (nstart.lt.3) theta(3)=gen_theta(itype(2),pi,phi(4))
+        if (nstart.lt.3) theta(3)=gen_theta(iabs(itype(2)),pi,phi(4))
 c       write(iout,*)'theta(3)=',rad2deg*theta(3) 
         if (it1.ne.10) then
           nsi=0
@@ -54,9 +54,9 @@ c       write(iout,*)'theta(3)=',rad2deg*theta(3)
           endif
           return1
         endif
-       it1=itype(i-1)
-       it2=itype(i-2)
-       it=itype(i)
+       it1=iabs(itype(i-1))
+       it2=iabs(itype(i-2))
+       it=iabs(itype(i))
 c       print *,'Gen_Rand_Conf: i=',i,' it=',it,' it1=',it1,' it2=',it2,
 c    &    ' nit=',nit,' niter=',niter,' maxgen=',maxgen
        phi(i+1)=gen_phi(i+1,it1,it)
@@ -132,12 +132,12 @@ c-------------------------------------------------------------------------
       include 'COMMON.FFIELD'
       data redfac /0.5D0/
       overlap=.false.
-      iti=itype(i)
+      iti=iabs(itype(i))
       if (iti.gt.ntyp) return
 C Check for SC-SC overlaps.
 cd    print *,'nnt=',nnt,' nct=',nct
       do j=nnt,i-1
-        itj=itype(j)
+        itj=iabs(itype(j))
         if (j.lt.i-1 .or. ipot.ne.4) then
           rcomp=sigmaii(iti,itj)
         else 
@@ -159,7 +159,7 @@ C SCs.
        c(j,maxres2+1)=0.5D0*(c(j,i)+c(j,i+1))
       enddo
       do j=nnt,i-2
-       itj=itype(j)
+       itj=iabs(itype(j))
 cd      print *,'overlap, p-Sc: i=',i,' j=',j,
 cd   &         ' dist=',dist(nres+j,maxres2+1)
        if (dist(nres+j,maxres2+1).lt.4.0D0*redfac) then
@@ -238,7 +238,8 @@ c     print *,'gen_theta: it=',it
       endif  
       thet_pred_mean=a0thet(it)
       do k=1,2
-        thet_pred_mean=thet_pred_mean+athet(k,it)*y(k)+bthet(k,it)*z(k)
+        thet_pred_mean=thet_pred_mean+athet(k,it,1,1)*y(k)
+     &     +bthet(k,it,1,1)*z(k)
       enddo
       sig=polthet(3,it)
       do j=2,0,-1
@@ -779,7 +780,7 @@ c     overlapping residues left, or false otherwise (success)
 
         do ires=1,ioverlap_last 
           i=ioverlap(ires)
-          iti=itype(i)
+          iti=iabs(itype(i))
           if (iti.ne.10) then
             nsi=0
             fail=.true.
@@ -839,8 +840,8 @@ C Check for SC-SC overlaps and mark residues
 c      print *,'>>overlap_sc nnt=',nnt,' nct=',nct
       ind=0
       do i=iatsc_s,iatsc_e
-        itypi=itype(i)
-        itypi1=itype(i+1)
+        itypi=iabs(itype(i))
+        itypi1=iabs(itype(i+1))
         xi=c(1,nres+i)
         yi=c(2,nres+i)
         zi=c(3,nres+i)
@@ -852,7 +853,7 @@ c
        do iint=1,nint_gr(i)
          do j=istart(i,iint),iend(i,iint)
             ind=ind+1
-            itypj=itype(j)
+            itypj=iabs(itype(j))
             dscj_inv=dsc_inv(itypj)
             sig0ij=sigma(itypi,itypj)
             chi1=chi(itypi,itypj)