update

[unres.git] / source / wham / src-M-SAXS-homology / wham_calc1.F

diff --git a/source/wham/src-M-SAXS-homology/wham_calc1.F b/source/wham/src-M-SAXS-homology/wham_calc1.F
index 37ab7b0..31de33e 100644 (file)
--- a/source/wham/src-M-SAXS-homology/wham_calc1.F
+++ b/source/wham/src-M-SAXS-homology/wham_calc1.F
@@ -31,6 +31,7 @@ c      parameter (MaxHdim=200)
       include "COMMON.IOUNITS"
       include "COMMON.FREE"
       include "COMMON.ENERGIES"
+      include "COMMON.HOMOLOGY"
       include "COMMON.FFIELD"
       include "COMMON.SBRIDGE"
       include "COMMON.PROT"
@@ -233,12 +234,10 @@ c      potEmin=potEmin_t/2
 #endif
 c        write (9,'(3i5,f10.5)') i,(iparm,potE(i,iparm),iparm=1,nParmSet)
         do iparm=1,nParmSet
-#define DEBUG
 #ifdef DEBUG
           write (iout,'(2i5,21f8.2)') i,iparm,
      &     (enetb(k,i,iparm),k=1,22)
 #endif
-#undef DEBUG
           call restore_parm(iparm)
 #ifdef DEBUG
           write (iout,*) wsc,wscp,welec,wvdwpp,wang,wtor,wscloc,
@@ -293,7 +292,6 @@ c              write (iout,*) 1.0d0/(beta_h(ib,iparm)*1.987D-3),ft
             endif
             evdw=enetb(1,i,iparm)
             evdw_t=enetb(21,i,iparm)
-            write (iout,*) "evdw",evdw," evdw_t",evdw_t
 #ifdef SCP14
             evdw2_14=enetb(17,i,iparm)
             evdw2=enetb(2,i,iparm)+evdw2_14
@@ -1391,6 +1389,7 @@ c--------------------------------------------------------------------
       include 'COMMON.FFIELD'
       include "COMMON.SBRIDGE"
       include 'COMMON.ENERGIES'
+      include "COMMON.HOMOLOGY"
       include "COMMON.IOUNITS"
       integer t,iparm
       double precision fT(6),fTprim(6),fTbis(6),
@@ -1398,7 +1397,7 @@ c--------------------------------------------------------------------
       double precision etot,evdw,evdw_t,evdw2,ees,evdw1,ebe,etors,
      &  escloc,ehpb,ecorr,ecorr5,ecorr6,eello_turn4,eello_turn3,
      &  eturn6,eel_loc,edihcnstr,etors_d,estr,evdw2_14,esccor,
-     &  eliptran,esaxs
+     &  eliptran,esaxs,ehomology_constr,edfadis,edfator,edfanei,edfabet
       evdw=enetb(21,t,iparm)
       evdw_t=enetb(1,t,iparm)
 #ifdef SCP14
@@ -1432,11 +1431,11 @@ c--------------------------------------------------------------------
       edihcnstr=enetb(20,t,iparm)
       eliptran=enetb(22,t,iparm)
       esaxs=enetb(26,t,iparm)
-      ehomology_constr=enetb(27,i,iparm)
-      edfadis=enetb(28,i,iparm)
-      edfator=enetb(29,i,iparm)
-      edfanei=enetb(30,i,iparm)
-      edfabet=enetb(31,i,iparm)
+      ehomology_constr=enetb(27,t,iparm)
+      edfadis=enetb(28,t,iparm)
+      edfator=enetb(29,t,iparm)
+      edfanei=enetb(30,t,iparm)
+      edfabet=enetb(31,t,iparm)
 #ifdef SPLITELE
       if (shield_mode.gt.0) then
         etot=ft(1)*wsc*(evdw+ft(6)*evdw_t)+ft(1)*wscp*evdw2