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 2a887a6..e7c54a0 100644 (file)
--- a/source/unres/src_MD-M/COMMON.TORSION
+++ b/source/unres/src_MD-M/COMMON.TORSION
@@ -1,29 +1,53 @@
 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
-      common/torsion/ v0(maxtor,maxtor),
-     &    v1(maxterm,maxtor,maxtor),
-     &    v2(maxterm,maxtor,maxtor),
-     &    vlor1(maxlor,maxtor,maxtor),
-     &    vlor2(maxlor,maxtor,maxtor),
-     &    vlor3(maxlor,maxtor,maxtor),
-     &    nterm(maxtor,maxtor),
-     &    nlor(maxtor,maxtor), 
-     &    nterm_old,
-     &    itortyp(ntyp),
-     &    ntortyp
+      double precision v1,v2,vlor1,vlor2,vlor3,v0,v1_kcc,v2_kcc,
+     & 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),
+     &    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),
+     &    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),
+     &    nterm(-maxtor:maxtor,-maxtor:maxtor,2),
+     &    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
-      common /torsiond/ v1c(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v1s(2,maxtermd_1,maxtor,maxtor,maxtor),
-     &    v2c(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    v2s(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor),
-     &    ntermd_1(maxtor,maxtor,maxtor),ntermd_2(maxtor,maxtor,maxtor)
+      common /torsiond/ 
+     &v1c(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v1s(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &v2c(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &v2s(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor,
+     &    -maxtor:maxtor,2),
+     &    ntermd_1(-maxtor:maxtor,-maxtor:maxtor,-maxtor:maxtor,2),
+     &    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
-      integer nloctyp
-      common/fourier/ b1(2,maxtor),b2(2,maxtor),cc(2,2,maxtor),
-     &    dd(2,2,maxtor),ee(2,2,maxtor),ctilde(2,2,maxtor),
-     &    dtilde(2,2,maxtor),b1tilde(2,maxtor),nloctyp
+      double precision b1,b2,cc,dd,ee,ctilde,dtilde,b2tilde,b1tilde,
+     & 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,-ntyp:ntyp),
+     &    dtilde(2,2,-ntyp:ntyp),b1tilde(2,maxres),
+     &    b2tilde(2,maxres),
+     &    gtb1(2,maxres),gtb2(2,maxres),gtEE(2,2,maxres),
+     &    nloctyp,iloctyp,itype2loc