wham & cluster src_MD-M new HOMOL energy

diff --git a/source/cluster/wham/src-M/energy_p_new.F b/source/cluster/wham/src-M/energy_p_new.F
index 2807db0..f0dd611 100644 (file)
--- a/source/cluster/wham/src-M/energy_p_new.F
+++ b/source/cluster/wham/src-M/energy_p_new.F
@@ -4006,8 +4006,12 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          j = jres_homo(ii)
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
+         nexl=0
          do k=1,constr_homology
-           if(.not.l_homo(k,ii)) cycle
+           if(.not.l_homo(k,ii)) then
+              nexl=nexl+1
+              cycle
+           endif
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -4045,7 +4049,15 @@ c        write (iout,* )"min_odl",min_odl
          write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
          write (iout,* )"min_odl",min_odl
 #endif
+#ifdef OLDRESTR
          odleg2=0.0d0
+#else
+         if (waga_dist.ge.0.0d0) then
+           odleg2=nexl
+         else
+           odleg2=0.0d0
+         endif
+#endif
          do k=1,constr_homology
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
@@ -4201,8 +4213,11 @@ c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
 c     &                                   -(6.28318-dih_diff(i,k))
 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
 c     &                                   6.28318+dih_diff(i,k)
-
+#ifdef OLD_DIHED
           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+          kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i)
+#endif
 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
@@ -4230,7 +4245,11 @@ c ----------------------------------------------------------------------
         sum_gdih=kat2
         sum_sgdih=0.0d0
         do k=1,constr_homology
+#ifdef OLD_DIHED
           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
+#else
+          sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i)
+#endif
 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
           sum_sgdih=sum_sgdih+sgdih
         enddo

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index 73ac0f7..0ac883c 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3505,8 +3505,12 @@ c     write(iout,*) "waga_theta",waga_theta,"waga_d",waga_d
          j = jres_homo(ii)
          dij=dist(i,j)
 c        write (iout,*) "dij(",i,j,") =",dij
+         nexl=0
          do k=1,constr_homology
-           if(.not.l_homo(k,ii)) cycle
+           if(.not.l_homo(k,ii)) then
+              nexl=nexl+1
+              cycle
+           endif
            distance(k)=odl(k,ii)-dij
 c          write (iout,*) "distance(",k,") =",distance(k)
 c
@@ -3544,7 +3548,15 @@ c        write (iout,* )"min_odl",min_odl
          write (iout,*) "distancek",(distancek(k),k=1,constr_homology)
          write (iout,* )"min_odl",min_odl
 #endif
+#ifdef OLDRESTR
          odleg2=0.0d0
+#else
+         if (waga_dist.ge.0.0d0) then
+           odleg2=nexl
+         else
+           odleg2=0.0d0
+         endif
+#endif
          do k=1,constr_homology
 c Nie wiem po co to liczycie jeszcze raz!
 c            odleg3=-waga_dist(iset)*((distance(i,j,k)**2)/ 
@@ -3700,8 +3712,11 @@ c          if (dih_diff(i,k).gt.3.14159) dih_diff(i,k)=
 c     &                                   -(6.28318-dih_diff(i,k))
 c          if (dih_diff(i,k).lt.-3.14159) dih_diff(i,k)=
 c     &                                   6.28318+dih_diff(i,k)
-
+#ifdef OLD_DIHED
           kat3=-0.5d0*dih_diff(k)**2*sigma_dih(k,i) ! waga_angle rmvd from Gaussian argument
+#else
+          kat3=(dcos(dih_diff(k))-1)*sigma_dih(k,i)
+#endif
 c         kat3=-0.5d0*waga_angle*dih_diff(k)**2*sigma_dih(k,i)
           gdih(k)=dexp(kat3)
           kat2=kat2+gdih(k)
@@ -3729,7 +3744,11 @@ c ----------------------------------------------------------------------
         sum_gdih=kat2
         sum_sgdih=0.0d0
         do k=1,constr_homology
+#ifdef OLD_DIHED
           sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)  ! waga_angle rmvd
+#else
+          sgdih=-gdih(k)*dsin(dih_diff(k))*sigma_dih(k,i)
+#endif
 c         sgdih=-gdih(k)*dih_diff(k)*sigma_dih(k,i)*waga_angle
           sum_sgdih=sum_sgdih+sgdih
         enddo