Changeset 8d0e6d6

Timestamp:

11/19/09 11:29:11 (14 years ago)

Author:

baerbaer <baerbaer@…>

Branches:

master

Children:

ffd2d46

Parents:

5ae43a7

Message:

Make grad an allocatable rather than a static array.

The array grad(mxat, mxat, 3) in the function esolan caused memory
problems when the number of residues was chosen large even when the analytic
solvent calculation isn't used.
Now, the array is allocated dynamically and only when the function is called. It
is deallocated when esolan is done.

git-svn-id: ​svn+ssh://svn.berlios.de/svnroot/repos/smmp/trunk@23 26dc1dd8-5c4e-0410-9ffe-d298b4865968

File:

• esolan.f (modified) (3 diffs)

esolan.f

@@ -44 +44 @@
       
       
+      integer nmol, ks0, ks2
+Cf2py intent(in) nmol
+      
       parameter (ks0=mxat*(mxat+1))
       parameter (ks2=mxat+mxat)
-      
-      dimension neib(0:mxat),vertex(ks0,4),ax(ks0,2),
-     &          pol(mxat),neibp(0:mxat),as(mxat),ayx(ks0,2),
-     &          ayx1(ks0),probe(ks0),dd(mxat),ddat(mxat,4),ivrx(ks0)
-       
-      dimension grad(mxat,mxat,3),dadx(4,3),gp(4),dalp(4),dbet(4),
+! Functions
+      real*8 grnd
+
+      integer neib, neibp, ivrx, iv, ial, i, ij, j, iii, idi,ivr, ifu,
+     &          ita2, ita3, ine, kk, j2, jkk, jjj, jj, jk, k, l, ll, 
+     &          nb, numat, nyx
+      real*8 vertex, ax, pol, as, ayx, ayx1, probe, dd, ddat, dadx, gp,
+     &          dalp,dbet, daalp, dabet, vrx, dv, dx, dy, dz, dt, di,
+     &          dii, ss, dta, dtb, di1, di2, gs, xold, yold, zold, 
+     &          energy, sss, a1, a, ab1, a2, aa, ac2, ac1, ab2, am2,
+     &          am, aia, ak, alp, am1, ap1, amibe, amabe, amaal, amial,
+     &          ang, D, ddp, cf, b2, arg2, arg1, ap2, b, b1, b2c2, ca,
+     &          ba, bcd, bc, bet, c1, c, c2, cc, sfcg, caba, cg, cfsg,
+     &          cfcg, daba, ct, cs, d1, d2, dbe, dal, dcotbma, dcbet,
+     &          dcalp, dcbetmalp, dcbetpalp, ddp2, div, dsbetmalp, 
+     &          dsalp, dsbet, yy, dsbetpalp, enr, p1, p2, r42, r22, 
+     &          r22p, r2, pom, prob, r, r42p, ratom, rr, s, sfsg, sf,
+     &          sg, vv1, t, ufi, tt, uga, uv, vv, vv2, wv, xx, xv, yv, 
+     &          zz, zv
+      dimension neib(0:mxat),neibp(0:mxat),ivrx(ks0)
+      dimension vertex(ks0,4),ax(ks0,2),
+     &          pol(mxat),as(mxat),ayx(ks0,2),
+     &          ayx1(ks0),probe(ks0),dd(mxat),ddat(mxat,4)
+      dimension dadx(4,3),gp(4),dalp(4),dbet(4),
      &   daalp(4),dabet(4),vrx(ks0,4),dv(4),dx(4),dy(4),dz(4),dt(4),
      &   di(4),dii(4,3),ss(mxat),dta(4),dtb(4),di1(4),di2(4),gs(3)
@@ -57 +78 @@
       integer ta2(0:mxat),ta3(0:mxat),fullarc(0:mxat),al(0:ks2)
       real*8 neibor(mxat,4)
+      
+      real*8, dimension(:, :, :), allocatable :: grad
+      
+      allocate(grad(mxat, mxat, 3))
       
       
@@ -1013 +1038 @@
 
       esolan=sss
-
+      
+      deallocate(grad)
 !     close(3)
       return