Merge branch 'adasko' into bartek with corrections

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

diff --git a/source/unres/src_MD-M/readrtns_CSA.F b/source/unres/src_MD-M/readrtns_CSA.F
index 68ae6f4..7ac0669 100644 (file)
--- a/source/unres/src_MD-M/readrtns_CSA.F
+++ b/source/unres/src_MD-M/readrtns_CSA.F
@@ -638,7 +638,7 @@ C 12/1/95 Added weight for the multi-body term WCORR
      &  'General scaling factor of SC-p interactions:',scalscp
       endif
       r0_corr=cutoff_corr-delt_corr
-      do i=1,20
+      do i=1,ntyp
         aad(i,1)=scalscp*aad(i,1)
         aad(i,2)=scalscp*aad(i,2)
         bad(i,1)=scalscp*bad(i,1)
@@ -717,7 +717,7 @@ c        print *,'Finished reading pdb data'
          maxsi=1000
          do i=2,nres-1
           iti=itype(i)
-          if (iti.ne.10 .and. itype(i).ne.21) then
+          if (iti.ne.10 .and. itype(i).ne.ntyp1) then
             nsi=0
             fail=.true.
             do while (fail.and.nsi.le.maxsi)
@@ -749,8 +749,8 @@ C Assign initial virtual bond lengths
           vbld_inv(i)=vblinv
         enddo
         do i=2,nres-1
-          vbld(i+nres)=dsc(itype(i))
-          vbld_inv(i+nres)=dsc_inv(itype(i))
+          vbld(i+nres)=dsc(iabs(itype(i)))
+          vbld_inv(i+nres)=dsc_inv(iabs(itype(i)))
 c          write (iout,*) "i",i," itype",itype(i),
 c     &      " dsc",dsc(itype(i))," vbld",vbld(i),vbld(i+nres)
         enddo
@@ -759,15 +759,15 @@ c      print *,nres
 c      print '(20i4)',(itype(i),i=1,nres)
       do i=1,nres
 #ifdef PROCOR
-        if (itype(i).eq.21 .or. itype(i+1).eq.21) then
+        if (itype(i).eq.ntyp1 .or. itype(i+1).eq.ntyp1) then
 #else
-        if (itype(i).eq.21) then
+        if (itype(i).eq.ntyp1) then
 #endif
           itel(i)=0
 #ifdef PROCOR
-        else if (itype(i+1).ne.20) then
+        else if (iabs(itype(i+1)).ne.20) then
 #else
-        else if (itype(i).ne.20) then
+        else if (iabs(itype(i)).ne.20) then
 #endif
          itel(i)=1
         else
@@ -824,8 +824,8 @@ C 8/13/98 Set limits to generating the dihedral angles
 #endif
       nct=nres
 cd      print *,'NNT=',NNT,' NCT=',NCT
-      if (itype(1).eq.21) nnt=2
-      if (itype(nres).eq.21) nct=nct-1
+      if (itype(1).eq.ntyp1) nnt=2
+      if (itype(nres).eq.ntyp1) nct=nct-1
       if (pdbref) then
         if(me.eq.king.or..not.out1file)
      &   write (iout,'(a,i3)') 'nsup=',nsup
@@ -942,7 +942,7 @@ C initial geometry.
               enddo
             enddo
             do i=nnt,nct
-              if (itype(i).ne.10 .and. itype(i).ne.21) then
+              if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
                 do j=1,3
                   dc(j,i+nres)=c(j,i+nres)-c(j,i) 
                   dc_norm(j,i+nres)=dc_norm(j,i+nres)*vbld_inv(i+nres)
@@ -974,6 +974,7 @@ C initial geometry.
          enddo
          do i=2,nres-1
           omeg(i)=-120d0*deg2rad
+          if (itype(i).le.0) omeg(i)=-omeg(i)
          enddo
         else
           if(me.eq.king.or..not.out1file)
@@ -1211,7 +1212,7 @@ c
         enddo
       enddo
       do i=nnt,nct
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
           do j=1,3
             dc(j,i+nres)=c(j,i+nres)-c(j,i)
             dc_norm(j,i+nres)=dc(j,i+nres)*vbld_inv(i+nres)
@@ -1291,7 +1292,7 @@ C Set up variable list.
       nvar=ntheta+nphi
       nside=0
       do i=2,nres-1
-        if (itype(i).ne.10 .and. itype(i).ne.21) then
+        if (itype(i).ne.10 .and. itype(i).ne.ntyp1) then
          nside=nside+1
           ialph(i,1)=nvar+nside
          ialph(nside,2)=i