update

[unres.git] / source / wham / src-M-SAXS-homology / initialize_p.F

diff --git a/source/wham/src-M-SAXS-homology/initialize_p.F b/source/wham/src-M-SAXS-homology/initialize_p.F
index 141bde8..baf3aa2 100644 (file)
--- a/source/wham/src-M-SAXS-homology/initialize_p.F
+++ b/source/wham/src-M-SAXS-homology/initialize_p.F
@@ -304,12 +304,42 @@ c-------------------------------------------------------------------------
 !           15      16      17      18      19       20       21
      &   "WHPB  ","WVDWPP","WSCP14","WBOND","WSCCOR","WDIHC","WSC",
 !           22      23      24      25      26       27       28
-     &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFADIS",
+     &   "WLIPTRAN","WAFM","WTHETC","WSHIELD","WSAXS","WHOMO","WDFAD",
 !           29      30      31   
-     &   "WDFATOR","WDFANEI","WDFABET"/
-      data ww0 /1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,
-     &    1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,1.0d0,0.4d0,1.0d0,1.0d0,
-     &    0.0d0,0.0,0.0d0,0.0d0,0.0d0,0.0d0,0.0d0/
+     &   "WDFAT","WDFAN","WDFAB"/
+      data ww0 /
+     1  1.0d0,    ! WSC
+     2  1.0d0,    ! WSCP
+     3  1.0d0,    ! WELEC
+     4  0.0d0,    ! WCORR
+     5  0.0d0,    ! WCORR5
+     6  0.0d0,    ! WCORR6
+     7  1.0d0,    ! WEL_LOC
+     8  1.0d0,    ! WTURN3
+     9  1.0d0,    ! WTURN4
+     @  0.0d0,    ! WTURN6
+     1  1.0d0,    ! WANG
+     2  1.0d0,    ! WSCLOC
+     3  1.0d0,    ! WTOR
+     4  1.0d0,    ! WTORD
+     5  1.0d0,    ! WHPB
+     6  1.0d0,    ! WVDWPP
+     7  0.4d0,    ! WSCP14
+     8  1.0d0,    ! WBOND
+     9  1.0d0,    ! WSCCOR
+     @  0.0d0,    ! WDIHC
+     1  0.0d0,    ! WSC_T
+     2  0.0d0,    ! WLIPTRAN
+     3  0.0d0,    ! WAFM
+     4  0.0d0,    ! WTHETC
+     5  0.0d0,    ! WSHIELD
+     6  0.0d0,    ! WSAXS
+     7  0.0d0,    ! WHOMO
+     8  0.0d0,    ! WDFADIS
+     9  0.0d0,    ! WDFATOR
+     @  0.0d0,    ! WDFANEI
+     1  0.0d0     ! WDFABET
+     &       /
 #ifdef DFA
 #if defined(SCP14) && defined(SPLITELE)
       data nprint_ene /31/
@@ -545,3 +575,28 @@ c------------------------------------------------------------------------------
      &  ' link_end_peak',link_end_peak
       return
       end
+c------------------------------------------------------------------------------
+      subroutine homology_partition
+      implicit real*8 (a-h,o-z)
+      include 'DIMENSIONS'
+      include 'DIMENSIONS.FREE'
+      include 'COMMON.SBRIDGE'
+      include 'COMMON.IOUNITS'
+      include 'COMMON.CONTROL'
+      include 'COMMON.HOMOLOGY'
+      include 'COMMON.HOMRESTR'
+      include 'COMMON.INTERACT'
+cd      write(iout,*)"homology_partition: lim_odl=",lim_odl,
+cd     &   " lim_dih",lim_dih
+      link_start_homo=1
+      link_end_homo=lim_odl
+      idihconstr_start_homo=nnt+3
+      idihconstr_end_homo=lim_dih+nnt-1+3
+      write (iout,*)
+     &  ' lim_odl',lim_odl,' link_start=',link_start_homo,
+     &  ' link_end',link_end_homo,' lim_dih',lim_dih,
+     &  ' idihconstr_start_homo',idihconstr_start_homo,
+     &  ' idihconstr_end_homo',idihconstr_end_homo
+      return
+      end
+