git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@1783 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/fix.h

@@ -93,9 +93,9 @@ class Fix : protected Pointers {
   virtual void final_integrate_respa(int) {}
 
   virtual void min_post_force(int) {}
-  virtual double min_energy(double *, double *) {return 0.0;}
+  virtual double min_energy(double *) {return 0.0;}
+  virtual void min_step(double, double *) {}
   virtual int min_dof() {return 0;}
-  virtual void min_xinitial(double *) {}
 
   virtual int pack_comm(int, int *, double *, int, int *) {return 0;}
   virtual void unpack_comm(int, int, double *) {}

src/modify.cpp

@@ -328,18 +328,35 @@ void Modify::min_post_force(int vflag)
    return energy and forces on extra degrees of freedom
 ------------------------------------------------------------------------- */
 
-double Modify::min_energy(double *xextra, double *fextra)
+double Modify::min_energy(double *fextra)
 {
   int ifix,index;
 
   index = 0;
-  double energy_extra = 0.0;
+  double eng = 0.0;
   for (int i = 0; i < n_min_energy; i++) {
     ifix = list_min_energy[i];
-    energy_extra += fix[ifix]->min_energy(&xextra[index],&fextra[index]);
+    eng += fix[ifix]->min_energy(&fextra[index]);
+    index += fix[ifix]->min_dof();
+  }
+  return eng;
+}
+
+/* ----------------------------------------------------------------------
+   minimizer energy, force evaluation only for relevant fixes
+   return energy and forces on extra degrees of freedom
+------------------------------------------------------------------------- */
+
+void Modify::min_step(double delta, double *fextra)
+{
+  int ifix,index;
+
+  index = 0;
+  for (int i = 0; i < n_min_energy; i++) {
+    ifix = list_min_energy[i];
+    fix[ifix]->min_step(delta,&fextra[index]);
     index += fix[ifix]->min_dof();
   }
-  return energy_extra;
 }
 
 /* ----------------------------------------------------------------------
@@ -354,19 +371,6 @@ int Modify::min_dof()
   return ndof;
 }
 
-/* ----------------------------------------------------------------------
-   minimizer initial xextra values only from relevant fixes
-------------------------------------------------------------------------- */
-
-void Modify::min_xinitial(double *xextra)
-{
-  int index = 0;
-  for (int i = 0; i < n_min_energy; i++) {
-    fix[list_min_energy[i]]->min_xinitial(&xextra[index]);
-    index += fix[list_min_energy[i]]->min_dof();
-  }
-}
-
 /* ----------------------------------------------------------------------
    add a new fix or replace one with same ID
 ------------------------------------------------------------------------- */

src/modify.h

@@ -52,9 +52,9 @@ class Modify : protected Pointers {
   void final_integrate_respa(int);
 
   void min_post_force(int);
-  double min_energy(double *, double *);
+  double min_energy(double *);
+  void min_step(double, double *);
   int min_dof();
-  void min_xinitial(double *);
 
   void add_fix(int, char **);
   void modify_fix(int, char **);

src/style.h

@@ -140,6 +140,7 @@ DumpStyle(xyz,DumpXYZ)
 #endif
 
 #ifdef FixInclude
+#include "fix_box_relax.h"
 #include "fix_add_force.h"
 #include "fix_ave_atom.h"
 #include "fix_ave_force.h"
@@ -198,6 +199,7 @@ DumpStyle(xyz,DumpXYZ)
 #endif
 
 #ifdef FixClass
+FixStyle(box/relax,FixBoxRelax)
 FixStyle(addforce,FixAddForce)
 FixStyle(ave/atom,FixAveAtom)
 FixStyle(aveforce,FixAveForce)
@@ -280,11 +282,15 @@ IntegrateStyle(verlet,Verlet)
 #ifdef MinimizeInclude
 #include "min_cg.h"
 #include "min_sd.h"
+#include "min_cg2.h"
+#include "min_sd2.h"
 #endif
 
 #ifdef MinimizeClass
 MinimizeStyle(cg,MinCG)
 MinimizeStyle(sd,MinSD)
+MinimizeStyle(cg2,MinCG2)
+MinimizeStyle(sd2,MinSD2)
 # endif
 
 #ifdef PairInclude