X-Git-Url: http://mmka.chem.univ.gda.pl/gitweb/?a=blobdiff_plain;ds=sidebyside;f=source%2Fwham%2Fsrc-M%2Fparmread.F;h=0cf2755487c7a2f8cb0bbf6ed9203c7474c93757;hb=00ff2d632b212c4d4a388e8f7f5394763b65e3bb;hp=4f5ae043643a68c3c960e440965143e655017c9c;hpb=eb99e7324e8d488f1fc782e2fbd3f1fb41e53f99;p=unres.git

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index 4f5ae04..0cf2755 100644
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -142,6 +142,7 @@ c
       wsccor=ww(19)
       whpb=ww(15)
       wstrain=ww(15)
+      wliptran=ww(22)
       endif
 
       call card_concat(controlcard,.false.)
@@ -213,7 +214,7 @@ c Read the virtual-bond parameters, masses, and moments of inertia
 c and Stokes' radii of the peptide group and side chains
 c
 #ifdef CRYST_BOND
-      read (ibond,*) vbldp0,akp
+      read (ibond,*) vbldp0,vbldpdum,akp
       do i=1,ntyp
         nbondterm(i)=1
         read (ibond,*) vbldsc0(1,i),aksc(1,i)
@@ -225,7 +226,7 @@ c
         endif
       enddo
 #else
-      read (ibond,*) ijunk,vbldp0,akp,rjunk
+      read (ibond,*) ijunk,vbldp0,vbldpdum,akp,rjunk
       do i=1,ntyp
         read (ibond,*) nbondterm(i),(vbldsc0(j,i),aksc(j,i),abond0(j,i),
      &   j=1,nbondterm(i))
@@ -251,6 +252,11 @@ c
           enddo
         enddo
       endif
+       read(iliptranpar,*) pepliptran
+       do i=1,ntyp
+       read(iliptranpar,*) liptranene(i)
+       enddo
+       close(iliptranpar)
 #ifdef CRYST_THETA
 C
 C Read the parameters of the probability distribution/energy expression 
@@ -1101,6 +1107,13 @@ C---------------------- GB or BP potential -----------------------------
       read (isidep,*)(sigii(i),i=1,ntyp)
       read (isidep,*)(chip(i),i=1,ntyp)
       read (isidep,*)(alp(i),i=1,ntyp)
+      do i=1,ntyp
+       read (isidep,*)(epslip(i,j),j=i,ntyp)
+C       print *,"WARNING!!"
+C       do j=1,ntyp
+C       epslip(i,j)=epslip(i,j)+0.05d0
+C       enddo
+      enddo
 C For the GB potential convert sigma'**2 into chi'
       if (ipot.eq.4) then
 	do i=1,ntyp
@@ -1139,6 +1152,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=2,ntyp
         do j=1,i-1
 	  eps(i,j)=eps(j,i)
+          epslip(i,j)=epslip(j,i)
         enddo
       enddo
       do i=1,ntyp
@@ -1156,6 +1170,7 @@ C Calculate the "working" parameters of SC interactions.
       do i=1,ntyp
 	do j=i,ntyp
 	  epsij=eps(i,j)
+          epsijlip=epslip(i,j)
 	  if (ipot.eq.1 .or. ipot.eq.3 .or. ipot.eq.4) then
 	    rrij=sigma(i,j)
           else
@@ -1167,10 +1182,16 @@ C Calculate the "working" parameters of SC interactions.
 	  epsij=eps(i,j)
 	  sigeps=dsign(1.0D0,epsij)
 	  epsij=dabs(epsij)
-	  aa(i,j)=epsij*rrij*rrij
-	  bb(i,j)=-sigeps*epsij*rrij
-	  aa(j,i)=aa(i,j)
-	  bb(j,i)=bb(i,j)
+	  aa_aq(i,j)=epsij*rrij*rrij
+	  bb_aq(i,j)=-sigeps*epsij*rrij
+	  aa_aq(j,i)=aa_aq(i,j)
+	  bb_aq(j,i)=bb_aq(i,j)
+          sigeps=dsign(1.0D0,epsijlip)
+          epsijlip=dabs(epsijlip)
+          aa_lip(i,j)=epsijlip*rrij*rrij
+          bb_lip(i,j)=-sigeps*epsijlip*rrij
+          aa_lip(j,i)=aa_lip(i,j)
+          bb_lip(j,i)=bb_lip(i,j)
 	  if (ipot.gt.2) then
 	    sigt1sq=sigma0(i)**2
 	    sigt2sq=sigma0(j)**2