git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10918 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/input.cpp

@@ -978,11 +978,11 @@ void Input::shell()
   if (narg < 1) error->all(FLERR,"Illegal shell command");
 
   if (strcmp(arg[0],"cd") == 0) {
-    if (narg != 2) error->all(FLERR,"Illegal shell command");
+    if (narg != 2) error->all(FLERR,"Illegal shell cd command");
     chdir(arg[1]);
 
   } else if (strcmp(arg[0],"mkdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell command");
+    if (narg < 2) error->all(FLERR,"Illegal shell mkdir command");
 #if !defined(WINDOWS) && !defined(__MINGW32__)
     if (me == 0)
       for (int i = 1; i < narg; i++)
@@ -990,19 +990,30 @@ void Input::shell()
 #endif
 
   } else if (strcmp(arg[0],"mv") == 0) {
-    if (narg != 3) error->all(FLERR,"Illegal shell command");
+    if (narg != 3) error->all(FLERR,"Illegal shell mv command");
     if (me == 0) rename(arg[1],arg[2]);
 
   } else if (strcmp(arg[0],"rm") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell command");
+    if (narg < 2) error->all(FLERR,"Illegal shell rm command");
     if (me == 0)
       for (int i = 1; i < narg; i++) unlink(arg[i]);
 
   } else if (strcmp(arg[0],"rmdir") == 0) {
-    if (narg < 2) error->all(FLERR,"Illegal shell command");
+    if (narg < 2) error->all(FLERR,"Illegal shell rmdir command");
     if (me == 0)
       for (int i = 1; i < narg; i++) rmdir(arg[i]);
 
+  } else if (strcmp(arg[0],"putenv") == 0) {
+    if (narg < 2) error->all(FLERR,"Illegal shell putenv command");
+    for (int i = 1; i < narg; i++) {
+      char *ptr = strdup(arg[i]);
+#ifdef _WIN32 
+      if (ptr != NULL) _putenv(ptr);
+#else
+      if (ptr != NULL) putenv(ptr);
+#endif
+    }
+
   // use work string to concat args back into one string separated by spaces
   // invoke string in shell via system()
 

src/output.cpp

@@ -544,7 +544,8 @@ void Output::add_dump(int narg, char **arg)
       error->all(FLERR,"Reuse of dump ID");
   int igroup = group->find(arg[1]);
   if (igroup == -1) error->all(FLERR,"Could not find dump group ID");
-  if (force->inumeric(FLERR,arg[3]) <= 0) error->all(FLERR,"Invalid dump frequency");
+  if (force->inumeric(FLERR,arg[3]) <= 0) 
+    error->all(FLERR,"Invalid dump frequency");
 
   // extend Dump list if necessary
 

src/variable.cpp

@@ -47,7 +47,7 @@ using namespace MathConst;
 
 #define MYROUND(a) (( a-floor(a) ) >= .5) ? ceil(a) : floor(a)
 
-enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,SCALARFILE,ATOMFILE,EQUAL,ATOM};
+enum{INDEX,LOOP,WORLD,UNIVERSE,ULOOP,STRING,GETENV,SCALARFILE,ATOMFILE,EQUAL,ATOM};
 enum{ARG,OP};
 
 // customize by adding a function
@@ -280,6 +280,27 @@ void Variable::set(int narg, char **arg)
     data[nvar] = new char*[num[nvar]];
     copy(1,&arg[2],data[nvar]);
 
+  // GETENV
+  // remove pre-existing var if also style GETENV (allows it to be reset)
+  // num = 1, which = 1st value
+  // data = 1 value, string to eval
+
+  } else if (strcmp(arg[1],"getenv") == 0) {
+    if (narg != 3) error->all(FLERR,"Illegal variable command");
+    if (find(arg[0]) >= 0) {
+      if (style[find(arg[0])] != GETENV)
+        error->all(FLERR,"Cannot redefine variable as a different style");
+      remove(find(arg[0]));
+    }
+    if (nvar == maxvar) grow();
+    style[nvar] = GETENV;
+    num[nvar] = 1;
+    which[nvar] = 0;
+    pad[nvar] = 0;
+    data[nvar] = new char*[num[nvar]];
+    copy(1,&arg[2],data[nvar]);
+    data[nvar][1] = NULL;
+
   // SCALARFILE for strings or numbers
   // which = 1st value
   // data = 1 value, string to eval
@@ -413,10 +434,11 @@ int Variable::next(int narg, char **arg)
       error->all(FLERR,"All variables in next command must be same style");
   }
 
-  // invalid styles STRING or EQUAL or WORLD or ATOM
+  // invalid styles STRING or EQUAL or WORLD or ATOM or GETENV
 
   int istyle = style[find(arg[0])];
-  if (istyle == STRING || istyle == EQUAL || istyle == WORLD || istyle == ATOM)
+  if (istyle == STRING || istyle == EQUAL || istyle == WORLD
+      || istyle == GETENV || istyle == ATOM)
     error->all(FLERR,"Invalid variable style with next command");
 
   // increment all variables in list
@@ -505,6 +527,7 @@ int Variable::next(int narg, char **arg)
      return ptr to stored string
    if LOOP or ULOOP var, write int to data[0] and return ptr to string
    if EQUAL var, evaluate variable and put result in str
+   if GETENV var, query environment and put result in str
    if ATOM or ATOMFILE var, return NULL
    return NULL if no variable with name or which value is bad,
      caller must respond
@@ -543,6 +566,14 @@ char *Variable::retrieve(char *name)
     data[ivar][1] = new char[n];
     strcpy(data[ivar][1],result);
     str = data[ivar][1];
+  } else if (style[ivar] == GETENV) {
+    const char *result = getenv(data[ivar][0]);
+    if (data[ivar][1]) delete [] data[ivar][1];
+    if (result == NULL) result = (const char *)"";
+    int n = strlen(result) + 1;
+    data[ivar][1] = new char[n];
+    strcpy(data[ivar][1],result);
+    str = data[ivar][1];
   } else if (style[ivar] == ATOM || style[ivar] == ATOMFILE) return NULL;
 
   return str;

src/write_dump.cpp

@@ -0,0 +1,69 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+/* ----------------------------------------------------------------------
+   Contributing author:  Axel Kohlmeyer (Temple U)
+------------------------------------------------------------------------- */
+
+#include "write_dump.h"
+#include "style_dump.h"
+#include "dump.h"
+#include "atom.h"
+#include "group.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+/* ---------------------------------------------------------------------- */
+
+void WriteDump::command(int narg, char **arg)
+{
+  if (narg < 3) error->all(FLERR,"Illegal write_dump command");
+
+  if (atom->tag_enable == 0)
+      error->all(FLERR,"Must have atom IDs for write_dump command");
+
+  // modindex = index in args of "modify", narg if doesn't exist
+
+  int modindex;
+  for (modindex = 0; modindex < narg; modindex++)
+    if (strcmp(arg[modindex],"modify") == 0) break;
+
+  // create the Dump instance
+
+  Dump *dump;
+
+  if (0) return;         // dummy line to enable else-if macro expansion
+
+#define DUMP_CLASS
+#define DumpStyle(key,Class) \
+  else if (strcmp(arg[2],#key) == 0) dump = new Class(lmp,modindex,arg);
+#include "style_dump.h"
+#undef DUMP_CLASS
+
+  else error->all(FLERR,"Invalid dump style");
+
+  // pass additional args to modify_params
+
+  if (modindex < narg) dump->modify_params(narg-modindex-1,&arg[modindex+1]);
+
+  // write the current snapshot to dump file
+
+  dump->init();
+  dump->write();
+
+  // delete the Dump instance
+
+  delete dump;
+}
+

src/write_dump.h

@@ -0,0 +1,55 @@
+/* -*- c++ -*- ----------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   http://lammps.sandia.gov, Sandia National Laboratories
+   Steve Plimpton, sjplimp@sandia.gov
+
+   Copyright (2003) Sandia Corporation.  Under the terms of Contract
+   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
+   certain rights in this software.  This software is distributed under
+   the GNU General Public License.
+
+   See the README file in the top-level LAMMPS directory.
+------------------------------------------------------------------------- */
+
+#ifdef COMMAND_CLASS
+
+CommandStyle(write_dump,WriteDump)
+
+#else
+
+#ifndef LMP_WRITE_DUMP_H
+#define LMP_WRITE_DUMP_H
+
+#include "pointers.h"
+
+namespace LAMMPS_NS {
+
+class WriteDump : protected Pointers {
+ public:
+  WriteDump(class LAMMPS *lmp) : Pointers(lmp) {};
+  void command(int, char **);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Illegal ... command
+
+Self-explanatory.  Check the input script syntax and compare to the
+documentation for the command.  You can use -echo screen as a
+command-line option when running LAMMPS to see the offending line.
+
+E: Must have atom IDs for group2ndx command
+
+There are no atom IDs defined in the system, but they are required
+to identify atoms in a gromacs style index file.
+
+E: Cannot open index file for writing
+
+Self-explanatory. Check your filename, permissions, and disk space or quota.
+
+*/