X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Funres%2Fsrc_CSA_DiL%2FCOMMON.TORSION;h=8c12a508d0d7d7b31df66fb8512fa09301c8b891;hb=bf8b3ab324569ca7ae7bb9045ad9358f6826a150;hp=a3dc58ef4c6d703a4fac226a63ed00308b3c4c3d;hpb=8766e738d44c4e31d6abf8618a98cb05526c296e;p=unres.git diff --git a/source/unres/src_CSA_DiL/COMMON.TORSION b/source/unres/src_CSA_DiL/COMMON.TORSION index a3dc58e..8c12a50 100644 --- a/source/unres/src_CSA_DiL/COMMON.TORSION +++ b/source/unres/src_CSA_DiL/COMMON.TORSION @@ -1,15 +1,21 @@ 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), - & itortyp(ntyp),ntortyp,nterm(maxtor,maxtor),nlor(maxtor,maxtor) - & ,nterm_old + 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), + & vlor2(maxlor,maxtor,maxtor), + & vlor3(maxlor,maxtor,maxtor), + & nterm(-maxtor:maxtor,-maxtor:maxtor,2), + & nlor(-maxtor:maxtor,-maxtor:maxtor,2), + & itortyp(-ntyp:ntyp), + & ntortyp, + & nterm_old C 6/23/01 - constants for double torsionals double precision v1c,v1s,v2c,v2s integer ntermd_1,ntermd_2 -common /torsiond/ + 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, @@ -22,6 +28,8 @@ 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 + 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), + & ctilde(2,2,-maxtor:maxtor), + & dtilde(2,2,-maxtor:maxtor),b1tilde(2,-maxtor:maxtor),nloctyp