added length keyword to python command (e364b807) · Commits · 郑智淋 / lammps

doc/src/python.txt

+14 −1

Original line number	Diff line number	Diff line
		@@ -14,7 +14,7 @@ python func keyword args ... :pre

		func = name of Python function :ulb,l
		one or more keyword/args pairs must be appended :l
		keyword = {invoke} or {input} or {return} or {format} or {file} or {here} or {exists}
		keyword = {invoke} or {input} or {return} or {format} or {length} or {file} or {here} or {exists}
		{invoke} arg = none = invoke the previously defined Python function
		{input} args = N i1 i2 ... iN
		N = # of inputs to function
		@@ -29,6 +29,8 @@ keyword = {invoke} or {input} or {return} or {format} or {file} or {here} or {ex
		M = N+1 if there is a return value
		fstring = each character (i,f,s,p) corresponds in order to an input or return value
		'i' = integer, 'f' = floating point, 's' = string, 'p' = SELF
		{length} arg = Nlen
		Nlen = max length of string returned from Python function
		{file} arg = filename
		filename = file of Python code, which defines func
		{here} arg = inline
		@@ -165,6 +167,17 @@ equal-style variable as an argument, but only if the output of the
		Python function is flagged as a numeric value ("i" or "f") via the
		{format} keyword.

		If the {return} keyword is used and the {format} keyword specifies the
		output as a string, then the default maximum length of that string is
		63 characters (64-1 for the string terminator). If you want to return
		a longer string, the {length} keyword can be specified with its {Nlen}
		value set to a larger number (the code allocates space for Nlen+1 to
		include the string terminator). If the Python function generates a
		string longer than the default 63 or the specified {Nlen}, it will be
		trunctated.

		:line

		Either the {file}, {here}, or {exists} keyword must be used, but only
		one of them. These keywords specify what Python code to load into the
		Python interpreter. The {file} keyword gives the name of a file,

src/PYTHON/python.cpp

+27 −1

Original line number	Diff line number	Diff line
		@@ -89,6 +89,7 @@ void Python::command(int narg, char **arg)
		istr = NULL;
		ostr = NULL;
		format = NULL;
		length_longstr = 0;
		char *pyfile = NULL;
		char *herestr = NULL;
		int existflag = 0;
		@@ -115,6 +116,11 @@ void Python::command(int narg, char **arg)
		format = new char[n];
		strcpy(format,arg[iarg+1]);
		iarg += 2;
		} else if (strcmp(arg[iarg],"length") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
		length_longstr = force->inumeric(FLERR,arg[iarg+1]);
		if (length_longstr <= 0) error->all(FLERR,"Invalid python command");
		iarg += 2;
		} else if (strcmp(arg[iarg],"file") == 0) {
		if (iarg+2 > narg) error->all(FLERR,"Invalid python command");
		delete[] pyfile;
		@@ -249,6 +255,7 @@ void Python::invoke_function(int ifunc, char *result)

		// function returned a value
		// assign it to result string stored by python-style variable
		// or if user specified a length, assign it to longstr

		if (pfuncs[ifunc].noutput) {
		int otype = pfuncs[ifunc].otype;
		@@ -258,7 +265,9 @@ void Python::invoke_function(int ifunc, char *result)
		sprintf(result,"%.15g",PyFloat_AsDouble(pValue));
		} else if (otype == STRING) {
		char *pystr = PyString_AsString(pValue);
		strncpy(result,pystr,VALUELENGTH-1);
		if (pfuncs[ifunc].longstr)
		strncpy(pfuncs[ifunc].longstr,pystr,pfuncs[ifunc].length_longstr);
		else strncpy(result,pystr,VALUELENGTH-1);
		}
		Py_DECREF(pValue);
		}
		@@ -287,6 +296,13 @@ int Python::variable_match(char name, char varname, int numeric)

		/* ------------------------------------------------------------------ */

		char *Python::long_string(int ifunc)
		{
		return pfuncs[ifunc].longstr;
		}

		/* ------------------------------------------------------------------ */

		int Python::create_entry(char *name)
		{
		// ifunc = index to entry by name in pfuncs vector, can be old or new
		@@ -370,6 +386,7 @@ int Python::create_entry(char *name)
		// process output as value or variable

		pfuncs[ifunc].ovarname = NULL;
		pfuncs[ifunc].longstr = NULL;
		if (!noutput) return ifunc;

		char type = format[ninput];
		@@ -378,6 +395,14 @@ int Python::create_entry(char *name)
		else if (type == 's') pfuncs[ifunc].otype = STRING;
		else error->all(FLERR,"Invalid python command");

		if (length_longstr) {
		if (pfuncs[ifunc].otype != STRING)
		error->all(FLERR,"Python command length keyword "
		"cannot be used unless output is a string");
		pfuncs[ifunc].length_longstr = length_longstr;
		pfuncs[ifunc].longstr = new char[length_longstr+1];
		}

		if (strstr(ostr,"v_") != ostr) error->all(FLERR,"Invalid python command");
		int n = strlen(&ostr[2]) + 1;
		pfuncs[ifunc].ovarname = new char[n];
		@@ -398,4 +423,5 @@ void Python::deallocate(int i)
		delete [] pfuncs[i].svalue[j];
		delete [] pfuncs[i].svalue;
		delete [] pfuncs[i].ovarname;
		delete [] pfuncs[i].longstr;
		}

src/PYTHON/python.h

+4 −1

Original line number	Diff line number	Diff line
		@@ -28,9 +28,10 @@ class Python : protected Pointers {
		void invoke_function(int, char *);
		int find(char *);
		int variable_match(char , char , int);
		char *long_string(int);

		private:
		int ninput,noutput;
		int ninput,noutput,length_longstr;
		char **istr;
		char ostr,format;
		void *pyMain;
		@@ -44,6 +45,8 @@ class Python : protected Pointers {
		char **svalue;
		int otype;
		char *ovarname;
		char *longstr;
		int length_longstr;
		void *pFunc;
		};

src/USER-INTEL/fix_intel.cpp

+0 −2

Original line number	Diff line number	Diff line
		@@ -325,8 +325,6 @@ void FixIntel::init()
		error->all(FLERR,
		"Currently, cannot use more than one intel style with hybrid.");

		neighbor->fix_intel = (void *)this;

		check_neighbor_intel();
		if (_precision_mode == PREC_MODE_SINGLE)
		_single_buffers->zero_ev();

src/fix_shear_history.cpp

+1 −1

Original line number	Diff line number	Diff line
		@@ -526,7 +526,7 @@ double FixShearHistory::memory_usage()
		{
		int nmax = atom->nmax;
		double bytes = nmax * sizeof(int);
		bytes += nmax * sizeof(int *);
		bytes += nmax * sizeof(tagint *);
		bytes += nmax * sizeof(double *);

		int nmypage = comm->nthreads;

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