wham in lipid still diff

[unres.git] / source / wham / src-M / COMMON.ALLPARM

diff --git a/source/wham/src-M/COMMON.ALLPARM b/source/wham/src-M/COMMON.ALLPARM
index 0bbeb45..5b6284a 100644 (file)
--- a/source/wham/src-M/COMMON.ALLPARM
+++ b/source/wham/src-M/COMMON.ALLPARM
@@ -9,20 +9,33 @@
      & 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,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),
+     & 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:ntyp,max_parm),
      & gaussc_all(3,3,maxlob,-ntyp:ntyp,max_parm),
@@ -53,15 +66,17 @@
      & 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),
      & 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,ntyp,ntyp,max_parm),
-     & v2sccor_all(maxterm_sccor,ntyp,ntyp,max_parm)
+     & 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,2,max_parm),
      & nterm_all(-maxtor:maxtor,-maxtor:maxtor,2,max_parm),
@@ -70,20 +85,23 @@
      & 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),
+     & 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(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,