X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc%2FCOMMON.ALLPARM;h=61b2150a0bab3b0db58a2062ea887224312b7525;hb=50d746e67789b4329c6ce9a2dde8ae78004b1a3f;hp=896b5a2abf0bb50dccb688047d2e8da52ec1ed84;hpb=e7fd0c7782f6f624b41009800df8e3d5e0e9add5;p=unres.git diff --git a/source/wham/src/COMMON.ALLPARM b/source/wham/src/COMMON.ALLPARM index 896b5a2..61b2150 100644 --- a/source/wham/src/COMMON.ALLPARM +++ b/source/wham/src/COMMON.ALLPARM @@ -3,42 +3,55 @@ & vbldsc0_all(maxbondterm,ntyp,max_parm), & aksc_all(maxbondterm,ntyp,max_parm), & abond0_all(maxbondterm,ntyp,max_parm), - & a0thet_all(ntyp,max_parm),athet_all(2,ntyp,max_parm), - & bthet_all(2,ntyp,max_parm),polthet_all(0:3,ntyp,max_parm), - & gthet_all(3,ntyp,max_parm),theta0_all(ntyp,max_parm), - & sig0_all(ntyp,max_parm),sigc0_all(ntyp,max_parm), - & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,max_parm), - & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,max_parm), + & a0thet_all(-ntyp:ntyp,max_parm), + & athet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), + & bthet_all(2,-ntyp:ntyp,-1:1,-1:1,max_parm), + & polthet_all(0:3,-ntyp:ntyp,max_parm), + & gthet_all(3,-ntyp:ntyp,max_parm), + & theta0_all(-ntyp:ntyp,max_parm), + & sig0_all(-ntyp:ntyp,max_parm),sigc0_all(-ntyp:ntyp,max_parm), + & aa0thet_all(maxthetyp1,maxthetyp1,maxthetyp1,2,max_parm), + & aathet_all(maxtheterm,maxthetyp1,maxthetyp1,maxthetyp1,2, + & max_parm), & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & ggthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), + & maxthetyp1,2,max_parm), & dsc_all(ntyp1,max_parm),bsc_all(maxlob,ntyp,max_parm), - & censc_all(3,maxlob,ntyp,max_parm), - & gaussc_all(3,3,maxlob,ntyp,max_parm),dsc0_all(ntyp1,max_parm), + & censc_all(3,maxlob,-ntyp:ntyp,max_parm), + & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm), + & dsc0_all(ntyp1,max_parm), & sc_parmin_all(65,ntyp,max_parm), - & v0_all(maxtor,maxtor,max_parm), - & v1_all(maxterm,maxtor,maxtor,max_parm), - & v2_all(maxterm,maxtor,maxtor,max_parm), + & v0_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v1_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v2_all(maxterm,-maxtor:maxtor,-maxtor:maxtor,2,max_parm), & vlor1_all(maxlor,maxtor,maxtor,max_parm), & vlor2_all(maxlor,maxtor,maxtor,max_parm), & vlor3_all(maxlor,maxtor,maxtor,max_parm), - & v1c_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm), - & v1s_all(2,maxtermd_1,maxtor,maxtor,maxtor,max_parm), - & v2c_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm), - & v2s_all(maxtermd_2,maxtermd_2,maxtor,maxtor,maxtor,max_parm), - & b1_all(2,maxtor,max_parm),b2_all(2,maxtor,max_parm), - & cc_all(2,2,maxtor,max_parm),dd_all(2,2,maxtor,max_parm), - & ee_all(2,2,maxtor,max_parm),ctilde_all(2,2,maxtor,max_parm), - & dtilde_all(2,2,maxtor,max_parm),b1tilde_all(2,maxtor,max_parm), + & v1c_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & v1s_all(2,maxtermd_1,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & v2c_all(maxtermd_2,maxtermd_2,-maxtor:maxtor, + & -maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & v2s_all(maxtermd_2,maxtermd_2,-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & b1_all(2,-maxtor:maxtor,max_parm), + & b2_all(2,-maxtor:maxtor,max_parm), + & cc_all(2,2,-maxtor:maxtor,max_parm), + & dd_all(2,2,-maxtor:maxtor,max_parm), + & ee_all(2,2,-maxtor:maxtor,max_parm), + & ctilde_all(2,2,-maxtor:maxtor,max_parm), + & dtilde_all(2,2,-maxtor:maxtor,max_parm), + & b1tilde_all(2,-maxtor:maxtor,max_parm), & app_all(2,2,max_parm),bpp_all(2,2,max_parm), & ael6_all(2,2,max_parm),ael3_all(2,2,max_parm), & aad_all(ntyp,2,max_parm),bad_all(ntyp,2,max_parm), @@ -47,14 +60,18 @@ & sigma_all(ntyp,ntyp,max_parm),r0_all(ntyp,ntyp,max_parm), & chi_all(ntyp,ntyp,max_parm),chip_all(ntyp,max_parm), & alp_all(ntyp,max_parm),ebr_all(max_parm),d0cm_all(max_parm), + & ss_depth_all(max_parm),ht_all(max_parm), & akcm_all(max_parm),akth_all(max_parm),akct_all(max_parm), & v1ss_all(max_parm),v2ss_all(max_parm),v3ss_all(max_parm), & v1sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm), & v2sccor_all(maxterm_sccor,3,ntyp,ntyp,max_parm) - integer nlob_all(ntyp1,max_parm),nlor_all(maxtor,maxtor,max_parm), - & nterm_all(maxtor,maxtor,max_parm), - & ntermd1_all(maxtor,maxtor,maxtor,max_parm), - & ntermd2_all(maxtor,maxtor,maxtor,max_parm), + integer nlob_all(ntyp1,max_parm), + & nlor_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm), + & ntermd1_all(-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), + & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor, + & -maxtor:maxtor,2,max_parm), & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm), & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm), & ntheterm2_all(max_parm),ntheterm3_all(max_parm), @@ -71,6 +88,7 @@ & ctilde_all,dtilde_all,b1tilde_all,app_all,bpp_all,ael6_all, & ael3_all,aad_all,bad_all,aa_all,bb_all,augm_all, & eps_all,sigma_all,r0_all,chi_all,chip_all,alp_all,ebr_all, + & ss_depth_all,ht_all, & d0cm_all,akcm_all,akth_all,akct_all,v1ss_all,v2ss_all,v3ss_all, & v1sccor_all,v2sccor_all,nbondterm_all, & nlob_all,nlor_all,nterm_all,ntermd1_all,ntermd2_all,