implementation of czybyszeb grad ok

[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 5f4b2b7..56c86ac 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,15 +1,26 @@
 C Torsional constants of the rotation about virtual-bond dihedral angles
-      double precision v1,v2,vlor1,vlor2,vlor3,v0
-      integer itortyp,ntortyp,nterm,nlor,nterm_old
+      double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
+     & v1_chyb,v2_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),
      &    v1(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    v2(maxterm,-maxtor:maxtor,-maxtor:maxtor,2),
      &    vlor1(maxlor,-maxtor:maxtor,-maxtor:maxtor),
      &    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),
+     &    v1bend_chyb(maxtermkcc,-maxtor:maxtor),
      &    itortyp(-ntyp1:ntyp1),ntortyp,
+     &    itortyp_kcc(-ntyp1:ntyp1),
      &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
-     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2) 
-     &    ,nterm_old
+     &    nlor(-maxtor:maxtor,-maxtor:maxtor,2), 
+     &    nterm_kcc_Tb(-maxtor:maxtor,-maxtor:maxtor),
+     &    nterm_kcc(-maxtor:maxtor,-maxtor:maxtor),
+     &    nbend_kcc_Tb(-maxtor:maxtor),
+     &    nterm_old
 C 6/23/01 - constants for double torsionals
       double precision v1c,v1s,v2c,v2s
       integer ntermd_1,ntermd_2
@@ -24,10 +35,18 @@ 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,b1tilde
+      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(2,0: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),
+     &    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(2,0:maxres),
+     &    b2tilde(2,maxres),
+     &    gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
+     &    nloctyp
+