New valence-torsionals completed

[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 56c86ac..e7c54a0 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,6 +1,6 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
       double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
-     & v1_chyb,v2_chyb,v1bend_chyb
+     & v11_chyb,v21_chyb,v12_chyb,v22_chyb,v1bend_chyb
       integer itortyp,ntortyp,nterm,nlor,nterm_old,nterm_kcc_Tb,
      &   nterm_kcc,itortyp_kcc,nbend_kcc_Tb
       common/torsion/v0(-maxtor:maxtor,-maxtor:maxtor,2),
@@ -10,8 +10,10 @@ C Torsional constants of the rotation about virtual-bond dihedral angles
      &    vlor2(maxlor,maxtor,maxtor),vlor3(maxlor,maxtor,maxtor),
      &    v1_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
      &    v2_kcc(maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
-     &    v1_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
-     &    v2_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+     &    v11_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+     &    v21_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+     &    v12_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
+     &    v22_chyb(maxtermkcc,maxtermkcc,-maxtor:maxtor,-maxtor:maxtor),
      &    v1bend_chyb(maxtermkcc,-maxtor:maxtor),
      &    itortyp(-ntyp1:ntyp1),ntortyp,
      &    itortyp_kcc(-ntyp1:ntyp1),
@@ -36,17 +38,16 @@ C 6/23/01 - constants for double torsionals
 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,b1tilde,
-     &bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
-      integer nloctyp
-      common/fourier/ b1(2,0:maxres),b2(2,0: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),
+     & b,bnew1,bnew2,eenew,gtb1,gtb2,eeold,gtee
+      integer nloctyp,iloctyp(-ntyp1:ntyp1),itype2loc(-ntyp1:ntyp1)
+      common/fourier/ b1(2,maxres),b2(2,maxres),b(13,-ntyp:ntyp),
+     &    bnew1(3,2,-ntyp:ntyp),bnew2(3,2,-ntyp:ntyp),
+     &    cc(2,2,-ntyp:ntyp),
+     &    dd(2,2,-ntyp:ntyp),eeold(2,2,-ntyp:ntyp),
+     &    eenew(2,-ntyp:ntyp),
      &    ee(2,2,maxres),
-     &    ctilde(2,2,-maxtor:maxtor),
-     &    dtilde(2,2,-maxtor:maxtor),b1tilde(2,0:maxres),
+     &    ctilde(2,2,-ntyp:ntyp),
+     &    dtilde(2,2,-ntyp:ntyp),b1tilde(2,maxres),
      &    b2tilde(2,maxres),
      &    gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
-     &    nloctyp
-     
+     &    nloctyp,iloctyp,itype2loc