Merge branch 'multichain' of mmka:unres into multichain

[unres.git] / source / unres / src_MD-M / COMMON.TORSION

diff --git a/source/unres/src_MD-M/COMMON.TORSION b/source/unres/src_MD-M/COMMON.TORSION
index f6837cf..5515058 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -6,7 +6,7 @@ C Torsional constants of the rotation about virtual-bond dihedral angles
      &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
-     &    itortyp(-ntyp:ntyp),ntortyp,
+     &    itortyp(-ntyp1:ntyp1),ntortyp,
      &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
      &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
      &    ,nterm_old
@@ -24,10 +24,18 @@ C 6/23/01 - constants for double torsionals
      &    ntermd_2(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2)
 C 9/18/99 - added Fourier coeffficients of the expansion of local energy 
 C           surface
-      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde
+      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
+     &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
       integer nloctyp
-      common/fourier/ b1(2,-maxtor:maxtor),b2(2,-maxtor:maxtor)
-     &    ,cc(2,2,-maxtor:maxtor),
-     &    dd(2,2,-maxtor:maxtor),ee(2,2,-maxtor:maxtor),
+      common/fourier/ b1(2,maxres),b2(2,maxres),b(13,0:maxtor),
+     &    bnew1(3,2,-maxtor:maxtor),bnew2(3,2,-maxtor:maxtor),
+     &    cc(2,2,-maxtor:maxtor),
+     &    dd(2,2,-maxtor:maxtor),eeold(2,2,-maxtor:maxtor),
+     &    eenew(2,-maxtor:maxtor),
+     &    ee(2,2,maxres),
      &    ctilde(2,2,-maxtor:maxtor),
-     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp
+     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,maxres),
+     &    b2tilde(2,maxres),
+     &    gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
+     &    nloctyp
+