From 87a6c1368f6f1e5771fe6a0b7bccfd99d8203a26 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 22 Jul 2016 22:56:08 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15356
f3b2605a-c512-4ea7-a41b-209d697bcdaa
---
src/Makefile | 4 +++-
src/library.cpp | 29 +++++++++++++++++++++++++++++
src/library.h | 2 ++
3 files changed, 34 insertions(+), 1 deletion(-)
diff --git a/src/Makefile b/src/Makefile
index 7cf9d1730f..4467095a6c 100755
--- a/src/Makefile
+++ b/src/Makefile
@@ -1,6 +1,8 @@
# LAMMPS multiple-machine -*- Makefile -*-
SHELL = /bin/bash
+PYTHON = python
+
#.IGNORE:
# Definitions
@@ -198,7 +200,7 @@ mpi-stubs:
# install LAMMPS shared lib and Python wrapper for Python usage
install-python:
- @python ../python/install.py
+ @$(PYTHON) ../python/install.py
# Create a tarball of src dir and packages
diff --git a/src/library.cpp b/src/library.cpp
index e51813413d..29e00d211d 100644
--- a/src/library.cpp
+++ b/src/library.cpp
@@ -28,6 +28,8 @@
#include "input.h"
#include "variable.h"
#include "modify.h"
+#include "output.h"
+#include "thermo.h"
#include "compute.h"
#include "fix.h"
#include "comm.h"
@@ -149,9 +151,19 @@ void *lammps_extract_global(void *ptr, char *name)
if (strcmp(name,"xz") == 0) return (void *) &lmp->domain->xz;
if (strcmp(name,"yz") == 0) return (void *) &lmp->domain->yz;
if (strcmp(name,"natoms") == 0) return (void *) &lmp->atom->natoms;
+ if (strcmp(name,"nbonds") == 0) return (void *) &lmp->atom->nbonds;
+ if (strcmp(name,"nangles") == 0) return (void *) &lmp->atom->nangles;
+ if (strcmp(name,"ndihedrals") == 0) return (void *) &lmp->atom->ndihedrals;
+ if (strcmp(name,"nimpropers") == 0) return (void *) &lmp->atom->nimpropers;
if (strcmp(name,"nlocal") == 0) return (void *) &lmp->atom->nlocal;
if (strcmp(name,"ntimestep") == 0) return (void *) &lmp->update->ntimestep;
+ // NOTE: we cannot give access to the thermo "time" data by reference,
+ // as that is a recomputed property. only "atime" can be provided as pointer.
+ // please use lammps_get_thermo() defined below to access all supported
+ // thermo keywords by value
+ if (strcmp(name,"atime") == 0) return (void *) &lmp->update->atime;
+
return NULL;
}
@@ -383,6 +395,23 @@ int lammps_set_variable(void *ptr, char *name, char *str)
return err;
}
+/* ----------------------------------------------------------------------
+ return the current value of a thermo keyword as double.
+ unlike lammps_extract_global() this does not give access to the
+ storage of the data in question, and thus needs to be called
+ again to retrieve an updated value. The upshot is that it allows
+ accessing information that is only computed on-the-fly.
+------------------------------------------------------------------------- */
+
+double lammps_get_thermo(void *ptr, char *name)
+{
+ LAMMPS *lmp = (LAMMPS *) ptr;
+ double dval;
+
+ lmp->output->thermo->evaluate_keyword(name,&dval);
+ return dval;
+}
+
/* ----------------------------------------------------------------------
return the total number of atoms in the system
useful before call to lammps_get_atoms() so can pre-allocate vector
diff --git a/src/library.h b/src/library.h
index 3bdeddbac4..8b7dc43f08 100644
--- a/src/library.h
+++ b/src/library.h
@@ -39,7 +39,9 @@ void *lammps_extract_fix(void *, char *, int, int, int, int);
void *lammps_extract_variable(void *, char *, char *);
int lammps_set_variable(void *, char *, char *);
+double lammps_get_thermo(void *, char *);
int lammps_get_natoms(void *);
+
void lammps_gather_atoms(void *, char *, int, int, void *);
void lammps_scatter_atoms(void *, char *, int, int, void *);
--
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