added nanostructures energy to wham, no differs

[unres.git] / source / wham / src-M / parmread.F

diff --git a/source/wham/src-M/parmread.F b/source/wham/src-M/parmread.F
index cd2bce9..2fc37d3 100644 (file)
--- a/source/wham/src-M/parmread.F
+++ b/source/wham/src-M/parmread.F
@@ -28,10 +28,10 @@ C
       character*1 toronelet(-2:2) /"p","a","G","A","P"/
       logical lprint
       dimension blower(3,3,maxlob)
-      character*800 controlcard
+      character*900 controlcard
       character*256 bondname_t,thetname_t,rotname_t,torname_t,
      & tordname_t,fouriername_t,elename_t,sidename_t,scpname_t,
-     & sccorname_t
+     & sccorname_t,tubename_t
       integer ilen
       external ilen
       character*16 key
@@ -146,6 +146,7 @@ c
       wstrain=ww(15)
       wliptran=ww(22)
       wshield=ww(25)
+      wtube=ww(26)
       endif
 
       call card_concat(controlcard,.false.)
@@ -184,6 +185,12 @@ c Return if not own parameters
       call reads(controlcard,"SCPPAR",scpname_t,scpname)
       open (iscpp,file=scpname_t,status='old')
       rewind(iscpp)
+      call reads(controlcard,"TUBEPAR",tubename_t,tubename)
+      write(iout,*) tubename_t
+      write(iout,*) tubename
+      open (itube,file=tubename_t,status='old')
+      rewind(itube)
+
       write (iout,*) "Parameter set:",iparm
       write (iout,*) "Energy-term weights:"
       do i=1,n_ene
@@ -1233,6 +1240,26 @@ c           augm(i,j)=0.5D0**(2*expon)*aa(i,j)
          endif
         enddo
       enddo
+      write(iout,*) "tube param"
+      read(itube,*) epspeptube,sigmapeptube,acavtubpep,bcavtubpep,
+     & ccavtubpep,dcavtubpep,tubetranenepep
+      sigmapeptube=sigmapeptube**6
+      sigeps=dsign(1.0D0,epspeptube)
+      epspeptube=dabs(epspeptube)
+      pep_aa_tube=4.0d0*epspeptube*sigmapeptube**2
+      pep_bb_tube=-sigeps*4.0d0*epspeptube*sigmapeptube
+      write(iout,*) pep_aa_tube,pep_bb_tube,tubetranenepep
+      do i=1,ntyp
+       read(itube,*) epssctube,sigmasctube,acavtub(i),bcavtub(i),
+     & ccavtub(i),dcavtub(i),tubetranene(i)
+       sigmasctube=sigmasctube**6
+       sigeps=dsign(1.0D0,epssctube)
+       epssctube=dabs(epssctube)
+       sc_aa_tube_par(i)=4.0d0*epssctube*sigmasctube**2
+       sc_bb_tube_par(i)=-sigeps*4.0d0*epssctube*sigmasctube
+      write(iout,*) sc_aa_tube_par(i), sc_bb_tube_par(i),tubetranene(i)
+      enddo
+
 C
 C Define the SC-p interaction constants
 C