Dzialajaczy dla D aminokwasow whama(mono) psuedosymetria dla GABowego

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

diff --git a/source/wham/src-M/energy_p_new.F b/source/wham/src-M/energy_p_new.F
index b389917..751f59b 100644 (file)
--- a/source/wham/src-M/energy_p_new.F
+++ b/source/wham/src-M/energy_p_new.F
@@ -3918,7 +3918,7 @@ C
         cosfac=dsqrt(cosfac2)
         sinfac2=0.5d0/(1.0d0-costtab(i+1))
         sinfac=dsqrt(sinfac2)
-        it=itype(i)
+        it=iabs(itype(i))
         if (it.eq.10) goto 1
 c
 C  Compute the axes of tghe local cartesian coordinates system; store in
@@ -3958,7 +3958,7 @@ c
         do j = 1,3
           xx = xx + x_prime(j)*dc_norm(j,i+nres)
           yy = yy + y_prime(j)*dc_norm(j,i+nres)
-          zz = zz + z_prime(j)*dc_norm(j,i+nres)
+          zz = zz + dsign(1.0,itype(i))*z_prime(j)*dc_norm(j,i+nres)
         enddo
 
         xxtab(i)=xx
@@ -3968,7 +3968,7 @@ C
 C Compute the energy of the ith side cbain
 C
 c        write (2,*) "xx",xx," yy",yy," zz",zz
-        it=itype(i)
+        it=iabs(itype(i))
         do j = 1,65
           x(j) = sc_parmin(j,it) 
         enddo
@@ -3976,7 +3976,7 @@ c        write (2,*) "xx",xx," yy",yy," zz",zz
 Cc diagnostics - remove later
         xx1 = dcos(alph(2))
         yy1 = dsin(alph(2))*dcos(omeg(2))
-        zz1 = -dsin(alph(2))*dsin(omeg(2))
+        zz1 = -dsign(1.0,itype(i))*dsin(alph(2))*dsin(omeg(2))
         write(2,'(3f8.1,3f9.3,1x,3f9.3)') 
      &    alph(2)*rad2deg,omeg(2)*rad2deg,theta(3)*rad2deg,xx,yy,zz,
      &    xx1,yy1,zz1