From d980421ce059e41babb400346c6c0df0f3867c12 Mon Sep 17 00:00:00 2001
From: Giovanni Bussi <giovanni.bussi@gmail.com>
Date: Tue, 13 Nov 2018 14:58:03 +0100
Subject: [PATCH] Added dlopen constructors to python interface
This allows creating plumed objects with
p=plumed.Plumed(kernel="/path/to/libplumedKernel.so")
Not strictly necessary, but might be useful to allow more
flexibility.
---
python/buildPythonInterface.py | 2 +-
python/cplumed.pxd | 4 ++++
python/plumed.pyx | 16 +++++++++++++---
3 files changed, 18 insertions(+), 4 deletions(-)
diff --git a/python/buildPythonInterface.py b/python/buildPythonInterface.py
index ffb33307a..ff7fd60bd 100644
--- a/python/buildPythonInterface.py
+++ b/python/buildPythonInterface.py
@@ -38,7 +38,7 @@ plumedversion = subprocess.check_output(['grep','-v','#','../VERSION']).decode("
print( "Module name " + plumedname )
print( "Version number " + plumedversion )
-extra_compile_args=['-D__PLUMED_HAS_DLOPEN','-D__PLUMED_WRAPPER_LINK_RUNTIME=1','-D__PLUMED_WRAPPER_CXX=1','-D__PLUMED_WRAPPER_IMPLEMENTATION=1','-D__PLUMED_WRAPPER_EXTERN=0']
+extra_compile_args=['-D__PLUMED_HAS_DLOPEN','-D__PLUMED_WRAPPER_LINK_RUNTIME=1','-D__PLUMED_WRAPPER_CXX=1','-D__PLUMED_WRAPPER_IMPLEMENTATION=1','-D__PLUMED_WRAPPER_EXTERN=0','-D__PLUMED_WRAPPER_CXX_DEFAULT_INVALID=1']
defaultkernel=os.getenv("default_kernel")
if defaultkernel is not None:
diff --git a/python/cplumed.pxd b/python/cplumed.pxd
index 513ec72be..4535d36c5 100644
--- a/python/cplumed.pxd
+++ b/python/cplumed.pxd
@@ -33,3 +33,7 @@ cdef extern from "Plumed.h" namespace "PLMD":
void cmd(const char*key, const void*val) except +
void cmd(const char*key) except +
bool valid() except +
+ @staticmethod
+ Plumed dlopen(const char*path) except +
+ @staticmethod
+ Plumed makeValid() except +
diff --git a/python/plumed.pyx b/python/plumed.pyx
index 96b99f335..1a897863a 100644
--- a/python/plumed.pyx
+++ b/python/plumed.pyx
@@ -30,9 +30,19 @@ cimport numpy as np
cdef class Plumed:
cdef cplumed.Plumed c_plumed
- def __cinit__(self):
- if not self.c_plumed.valid():
- raise RuntimeError("PLUMED not available, check your PLUMED_KERNEL environment variable")
+ def __cinit__(self,kernel=None):
+ cdef bytes py_kernel
+ cdef char* ckernel
+ if kernel is None:
+ self.c_plumed=cplumed.Plumed.makeValid()
+ if not self.c_plumed.valid():
+ raise RuntimeError("PLUMED not available, check your PLUMED_KERNEL environment variable")
+ else:
+ py_kernel= kernel.encode()
+ ckernel = py_kernel
+ self.c_plumed=cplumed.Plumed.dlopen(ckernel)
+ if not self.c_plumed.valid():
+ raise RuntimeError("Error loading PLUMED kernel at path " + kernel)
cdef int pres = 8
self.c_plumed.cmd( "setRealPrecision", <void*>&pres )
def cmd_ndarray_real(self, ckey, val):
--
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