correction for idihconstr_end_homo, no differ in wham now

diff --git a/source/cluster/wham/src-M/initialize_p.F b/source/cluster/wham/src-M/initialize_p.F
index 1c83869..7ba7226 100644 (file)
--- a/source/cluster/wham/src-M/initialize_p.F
+++ b/source/cluster/wham/src-M/initialize_p.F
@@ -635,7 +635,7 @@ c      include 'COMMON.SETUP'
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,

diff --git a/source/cluster/wham/src/initialize_p.F b/source/cluster/wham/src/initialize_p.F
index e8eac93..27eb0ba 100644 (file)
--- a/source/cluster/wham/src/initialize_p.F
+++ b/source/cluster/wham/src/initialize_p.F
@@ -605,7 +605,7 @@ c      include 'COMMON.SETUP'
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,

diff --git a/source/unres/src_MD-M/initialize_p.F b/source/unres/src_MD-M/initialize_p.F
index 570600a..91a8b83 100644 (file)
--- a/source/unres/src_MD-M/initialize_p.F
+++ b/source/unres/src_MD-M/initialize_p.F
@@ -1503,7 +1503,7 @@ cd     &   " lim_dih",lim_dih
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,

diff --git a/source/unres/src_MD/initialize_p.F b/source/unres/src_MD/initialize_p.F
index 53a90bf..2b88edf 100644 (file)
--- a/source/unres/src_MD/initialize_p.F
+++ b/source/unres/src_MD/initialize_p.F
@@ -1431,7 +1431,7 @@ cd     &   " lim_dih",lim_dih
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,

diff --git a/source/wham/src-M/initialize_p.F b/source/wham/src-M/initialize_p.F
index 3f5f299..06e556e 100644 (file)
--- a/source/wham/src-M/initialize_p.F
+++ b/source/wham/src-M/initialize_p.F
@@ -647,7 +647,7 @@ c      include 'COMMON.SETUP'
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,

diff --git a/source/wham/src/enecalc1.F b/source/wham/src/enecalc1.F
index 86caa26..615fe96 100644 (file)
--- a/source/wham/src/enecalc1.F
+++ b/source/wham/src/enecalc1.F
@@ -217,9 +217,11 @@ c        call pdbout(ii+1,beta_h(ib,ipar),efree,energia(0),0.0d0,rmsdev)
      &         " the value read in: ",energia(0),eini," point",
      &         iii+1,indstart(me1)+iii," T",
      &         1.0d0/(1.987D-3*beta_h(ib,ipar))
+#define DEBUG
 #ifdef DEBUG
              call enerprint(energia(0),fT)
 #endif
+#undef DEBUG
 #ifdef DEBUG
              write (iout,'(4f10.5,2i5)') 0.0,energia(0),0.0,
      &       1.0d0/(beta_h(ib,ipar)*1.987D-3),

diff --git a/source/wham/src/initialize_p.F b/source/wham/src/initialize_p.F
index 11bf4ab..8ca4c0b 100644 (file)
--- a/source/wham/src/initialize_p.F
+++ b/source/wham/src/initialize_p.F
@@ -611,7 +611,7 @@ c      include 'COMMON.SETUP'
       link_start_homo=1
       link_end_homo=lim_odl
       idihconstr_start_homo=nnt+3
-      idihconstr_end_homo=lim_dih+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,