X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;f=source%2Fwham%2Fsrc-M%2FCOMMON.ALLPARM;h=5b6284ad5e7920182841718521fcb4ba5adcfb32;hb=7006db11d703450fb82ce20cfc53f74614334362;hp=d1ddcd629410bd3c96f93711587ef904ca044049;hpb=9beb3f412ed14c69dd53a317a0ac1db4afae03c5;p=unres.git diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM index d1ddcd6..5b6284a 100644 --- a/source/wham/src-M/COMMON.ALLPARM +++ b/source/wham/src-M/COMMON.ALLPARM @@ -3,47 +3,73 @@ & 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), - & bbthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), - & ccthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), - & ddthet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), - & eethet_all(maxsingle,maxtheterm2,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), - & ffthet_all(maxdouble,maxdouble,maxtheterm3,maxthetyp1,maxthetyp1, - & maxthetyp1,max_parm), - & ggthet_all(maxdouble,maxdouble,maxtheterm3,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:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & aathet_all(maxtheterm,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm), + & bbthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1,2,max_parm), + & ccthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + &-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & ddthet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & eethet_all(maxsingle,maxtheterm2,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,2,max_parm), + & ffthet_all1(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ggthet_all1(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ffthet_all2(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,max_parm), + & ggthet_all2(maxdouble,maxdouble,maxtheterm3, + & -maxthetyp1:maxthetyp1,-maxthetyp1:maxthetyp1, + & -maxthetyp1:maxthetyp1,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), - & aa_all(ntyp,ntyp,max_parm),bb_all(ntyp,ntyp,max_parm), + & aa_aq_all(ntyp,ntyp,max_parm),bb_aq_all(ntyp,ntyp,max_parm), + & aa_lip_all(ntyp,ntyp,max_parm),bb_lip_all(ntyp,ntyp,max_parm), & augm_all(ntyp,ntyp,max_parm),eps_all(ntyp,ntyp,max_parm), + & epslip_all(ntyp,ntyp,max_parm), & 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), @@ -52,28 +78,30 @@ & v1sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm), & v2sccor_all(maxterm_sccor,3,-ntyp:ntyp,-ntyp:ntyp,max_parm) integer nlob_all(ntyp1,max_parm), - & nlor_all(-maxtor:maxtor,-maxtor:maxtor,max_parm), - & nterm_all(-maxtor:maxtor,-maxtor:maxtor,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,max_parm), + & -maxtor:maxtor,2,max_parm), & ntermd2_all(-maxtor:maxtor,-maxtor:maxtor, - & -maxtor:maxtor,max_parm), + & -maxtor:maxtor,2,max_parm), & nbondterm_all(ntyp,max_parm),nthetyp_all(max_parm), - & ithetyp_all(ntyp1,max_parm),ntheterm_all(max_parm), + & ithetyp_all(-ntyp1:ntyp1,max_parm),ntheterm_all(max_parm), & ntheterm2_all(max_parm),ntheterm3_all(max_parm), & nsingle_all(max_parm),ndouble_all(max_parm), & nntheterm_all(max_parm), &nterm_sccor_all(-ntyp:ntyp,-ntyp:ntyp,max_parm) common /allparm/ ww_all,vbldp0_all,akp_all,vbldsc0_all,aksc_all, & abond0_all,aa0thet_all,aathet_all,bbthet_all,ccthet_all, - & ddthet_all,eethet_all,ffthet_all,ggthet_all, + & ddthet_all,eethet_all,ffthet_all1,ggthet_all1, + & ffthet_all2,ggthet_all2, & a0thet_all,athet_all,bthet_all,polthet_all,gthet_all,theta0_all, & sig0_all,sigc0_all,dsc_all,bsc_all,censc_all,gaussc_all,dsc0_all, & sc_parmin_all, & v0_all,v1_all,v2_all,vlor1_all,vlor2_all,vlor3_all,v1c_all, & v1s_all,v2c_all,v2s_all,b1_all,b2_all,cc_all,dd_all,ee_all, & ctilde_all,dtilde_all,b1tilde_all,app_all,bpp_all,ael6_all, - & ael3_all,aad_all,bad_all,aa_all,bb_all,augm_all, + & ael3_all,aad_all,bad_all,aa_aq_all,bb_aq_all,augm_all, + & aa_lip_all,bb_lip_all,epslip_all, & eps_all,sigma_all,r0_all,chi_all,chip_all,alp_all,ebr_all, & d0cm_all,akcm_all,akth_all,akct_all,v1ss_all,v2ss_all,v3ss_all, & v1sccor_all,v2sccor_all,nbondterm_all,