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< title > Context< / title >
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< body >
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< div id = "org-div-home-and-up" >
< a accesskey = "h" href = "" > UP < / a >
|
< a accesskey = "H" href = "index.html" > HOME < / a >
< / div > < div id = "content" >
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< h1 class = "title" > Context< / h1 >
< div id = "table-of-contents" >
< h2 > Table of Contents< / h2 >
< div id = "text-table-of-contents" >
< ul >
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< li > < a href = "#org5aa6ae7" > 1. Context handling< / a >
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< ul >
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< li > < a href = "#org1db4b84" > 1.1. Data structure< / a > < / li >
< li > < a href = "#orgf3155d4" > 1.2. Creation< / a > < / li >
< li > < a href = "#orge1bda92" > 1.3. Locking< / a > < / li >
< li > < a href = "#org784cc38" > 1.4. < span class = "todo TODO" > TODO< / span > Copy< / a > < / li >
< li > < a href = "#orgfa19306" > 1.5. Destroy< / a > < / li >
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< / ul >
< / li >
< / ul >
< / div >
< / div >
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< div id = "outline-container-org5aa6ae7" class = "outline-2" >
< h2 id = "org5aa6ae7" > < span class = "section-number-2" > 1< / span > Context handling< / h2 >
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< div class = "outline-text-2" id = "text-1" >
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< p >
The context variable is a handle for the state of the library,
and is stored in a data structure which can't be seen outside of
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the library. To simplify compatibility with other languages, the
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pointer to the internal data structure is converted into a 64-bit
signed integer, defined in the < code > qmckl_context< / code > type.
A value of < code > QMCKL_NULL_CONTEXT< / code > for the context is equivalent to a
< code > NULL< / code > pointer.
< / p >
< div class = "org-src-container" >
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< pre class = "src src-c" id = "org56f50ee" > < span style = "color: #a020f0;" > typedef< / span > < span style = "color: #228b22;" > int64_t< / span > < span style = "color: #228b22;" > qmckl_context< / span > ;
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< span style = "color: #483d8b;" > #define< / span > < span style = "color: #a0522d;" > QMCKL_NULL_CONTEXT< / span > (qmckl_context) 0
< / pre >
< / div >
< p >
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An immutable context would have required to implement a garbage
collector. To keep the library simple, we have chosen to implement
the context as a mutable data structure, so it has to be handled
with care.
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< / p >
< p >
By convention, in this file < code > context< / code > is a < code > qmckl_context< / code > variable
and < code > ctx< / code > is a < code > qmckl_context_struct*< / code > pointer.
< / p >
< / div >
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< div id = "outline-container-org1db4b84" class = "outline-3" >
< h3 id = "org1db4b84" > < span class = "section-number-3" > 1.1< / span > Data structure< / h3 >
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< div class = "outline-text-3" id = "text-1-1" >
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< p >
The context keeps a ``date'' that allows to check which data needs
to be recomputed. The date is incremented when the electron
coordinates are updated.
< / p >
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< p >
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When a new element is added to the context, the functions
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< a href = "#orgf3155d4" > qmckl< sub > context< / sub > < sub > create< / sub > < / a > , < a href = "#orgfa19306" > qmckl< sub > context< / sub > < sub > destroy< / sub > < / a > and < a href = "#org784cc38" > qmckl< sub > context< / sub > < sub > copy< / sub > < / a >
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should be updated inorder to make deep copies.
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< / p >
< p >
A tag is used internally to check if the memory domain pointed
by a pointer is a valid context. This allows to check that even if
the pointer associated with a context is non-null, we can still
verify that it points to the expected data structure.
< / p >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #483d8b;" > #define< / span > < span style = "color: #a0522d;" > VALID_TAG< / span > 0xBEEFFACE
< span style = "color: #483d8b;" > #define< / span > < span style = "color: #a0522d;" > INVALID_TAG< / span > 0xDEADBEEF
< / pre >
< / div >
< p >
The < code > qmckl_context_check< / code > function checks if the domain pointed by
the pointer is a valid context. It returns the input < code > qmckl_context< / code >
if the context is valid, < code > QMCKL_NULL_CONTEXT< / code > otherwise.
< / p >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #0000ff;" > qmckl_context_check< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) ;
< / pre >
< / div >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #0000ff;" > qmckl_context_check< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT)
< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
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< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > = (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) context;
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/* < span style = "color: #b22222;" > Try to access memory < / span > */
< span style = "color: #a020f0;" > if< / span > (ctx-> tag != VALID_TAG) {
< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
}
< span style = "color: #a020f0;" > return< / span > context;
}
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgf3155d4" class = "outline-3" >
< h3 id = "orgf3155d4" > < span class = "section-number-3" > 1.2< / span > Creation< / h3 >
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< div class = "outline-text-3" id = "text-1-2" >
< p >
To create a new context, < code > qmckl_context_create()< / code > should be used.
< / p >
< ul class = "org-ul" >
< li > Upon success, it returns a pointer to a new context with the < code > qmckl_context< / code > type< / li >
< li > It returns < code > QMCKL_NULL_CONTEXT< / code > upon failure to allocate the internal data structure< / li >
< / ul >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #0000ff;" > qmckl_context_create< / span > () {
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< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > =
(< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) malloc (< span style = "color: #a020f0;" > sizeof< / span > (qmckl_context_struct));
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< span style = "color: #a020f0;" > if< / span > (ctx == < span style = "color: #008b8b;" > NULL< / span > ) {
< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
}
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/* < span style = "color: #b22222;" > Set all pointers and values to NULL < / span > */
{
memset(ctx, 0, < span style = "color: #a020f0;" > sizeof< / span > (qmckl_context_struct));
}
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/* < span style = "color: #b22222;" > Initialize lock < / span > */
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{
< span style = "color: #228b22;" > pthread_mutexattr_t< / span > < span style = "color: #a0522d;" > attr< / span > ;
< span style = "color: #228b22;" > int< / span > < span style = "color: #a0522d;" > rc< / span > ;
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rc = pthread_mutexattr_init(& attr);
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assert (rc == 0);
(< span style = "color: #228b22;" > void< / span > ) pthread_mutexattr_settype(& attr, PTHREAD_MUTEX_RECURSIVE);
rc = pthread_mutex_init ( & (ctx-> mutex), & attr);
assert (rc == 0);
(< span style = "color: #228b22;" > void< / span > ) pthread_mutexattr_destroy(& attr);
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}
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/* < span style = "color: #b22222;" > Initialize data < / span > */
ctx-> tag = VALID_TAG;
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< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > = (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > ) ctx;
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assert ( qmckl_context_check(context) != QMCKL_NULL_CONTEXT );
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ctx-> numprec.precision = QMCKL_DEFAULT_PRECISION;
ctx-> numprec.range = QMCKL_DEFAULT_RANGE;
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ctx-> ao_basis.uninitialized = (1 < < 10) - 1;
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ctx-> electron.uninitialized = (1 < < 2) - 1;
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/* < span style = "color: #b22222;" > Allocate qmckl_memory_struct < / span > */
{
< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > size_t< / span > < span style = "color: #a0522d;" > size< / span > = 128L;
< span style = "color: #228b22;" > qmckl_memory_info_struct< / span > * < span style = "color: #a0522d;" > new_array< / span > = calloc(size, < span style = "color: #a020f0;" > sizeof< / span > (qmckl_memory_info_struct));
< span style = "color: #a020f0;" > if< / span > (new_array == < span style = "color: #008b8b;" > NULL< / span > ) {
free(ctx);
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< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
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}
memset( & (new_array[0]), 0, < span style = "color: #228b22;" > size< / span > * < span style = "color: #a020f0;" > sizeof< / span > (qmckl_memory_info_struct) );
ctx-> memory.element = new_array;
ctx-> memory.array_size = size;
ctx-> memory.n_allocated = (< span style = "color: #228b22;" > size_t< / span > ) 0;
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}
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< span style = "color: #a020f0;" > return< / span > (< span style = "color: #228b22;" > qmckl_context< / span > ) ctx;
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}
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orge1bda92" class = "outline-3" >
< h3 id = "orge1bda92" > < span class = "section-number-3" > 1.3< / span > Locking< / h3 >
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< div class = "outline-text-3" id = "text-1-3" >
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< p >
For thread safety, the context may be locked/unlocked. The lock is
initialized with the < code > PTHREAD_MUTEX_RECURSIVE< / code > attribute, and the
number of times the thread has locked it is saved in the
< code > lock_count< / code > attribute.
< / p >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #228b22;" > void< / span > < span style = "color: #0000ff;" > qmckl_lock< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
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< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT)
< span style = "color: #a020f0;" > return< / span > ;
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< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > = (< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) context;
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errno = 0;
< span style = "color: #228b22;" > int< / span > < span style = "color: #a0522d;" > rc< / span > = pthread_mutex_lock( & (ctx-> mutex) );
< span style = "color: #a020f0;" > if< / span > (rc != 0) {
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fprintf(stderr, < span style = "color: #8b2252;" > "DEBUG qmckl_lock:%s\n"< / span > , strerror(rc) );
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fflush(stderr);
}
assert (rc == 0);
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ctx-> lock_count += 1;
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/*
< span style = "color: #b22222;" > printf(" lock : %d\n", ctx-> lock_count);< / span >
*/
}
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< span style = "color: #228b22;" > void< / span > < span style = "color: #0000ff;" > qmckl_unlock< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > = (< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) context;
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< span style = "color: #228b22;" > int< / span > < span style = "color: #a0522d;" > rc< / span > = pthread_mutex_unlock( & (ctx-> mutex) );
< span style = "color: #a020f0;" > if< / span > (rc != 0) {
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fprintf(stderr, < span style = "color: #8b2252;" > "DEBUG qmckl_unlock:%s\n"< / span > , strerror(rc) );
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fflush(stderr);
}
assert (rc == 0);
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ctx-> lock_count -= 1;
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/*
< span style = "color: #b22222;" > printf("unlock : %d\n", ctx-> lock_count);< / span >
*/
}
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org784cc38" class = "outline-3" >
< h3 id = "org784cc38" > < span class = "section-number-3" > 1.4< / span > < span class = "todo TODO" > TODO< / span > Copy< / h3 >
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< div class = "outline-text-3" id = "text-1-4" >
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< p >
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< code > qmckl_context_copy< / code > makes a deep copy of a context. It returns
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< code > QMCKL_NULL_CONTEXT< / code > upon failure.
< / p >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #0000ff;" > qmckl_context_copy< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > checked_context< / span > = qmckl_context_check(context);
< span style = "color: #a020f0;" > if< / span > (checked_context == QMCKL_NULL_CONTEXT) {
< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
}
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/*
< span style = "color: #b22222;" > qmckl_lock(context);< / span >
< span style = "color: #b22222;" > {< / span >
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< span style = "color: #b22222;" > const qmckl_context_struct* const old_ctx =< / span >
< span style = "color: #b22222;" > (qmckl_context_struct* const) checked_context;< / span >
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< span style = "color: #b22222;" > qmckl_context_struct* const new_ctx =< / span >
< span style = "color: #b22222;" > (qmckl_context_struct* const) malloc (context, sizeof(qmckl_context_struct));< / span >
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< span style = "color: #b22222;" > if (new_ctx == NULL) {< / span >
< span style = "color: #b22222;" > qmckl_unlock(context);< / span >
< span style = "color: #b22222;" > return QMCKL_NULL_CONTEXT;< / span >
< span style = "color: #b22222;" > }< / span >
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< span style = "color: #b22222;" > * Copy the old context on the new one *< / span >
< span style = "color: #b22222;" > * TODO Deep copies should be done here *< / span >
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< span style = "color: #b22222;" > memcpy(new_ctx, old_ctx, sizeof(qmckl_context_struct));< / span >
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< span style = "color: #b22222;" > qmckl_unlock( (qmckl_context) new_ctx );< / span >
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< span style = "color: #b22222;" > return (qmckl_context) new_ctx;< / span >
< span style = "color: #b22222;" > }< / span >
< span style = "color: #b22222;" > qmckl_unlock(context);< / span >
*/
< span style = "color: #a020f0;" > return< / span > QMCKL_NULL_CONTEXT;
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}
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgfa19306" class = "outline-3" >
< h3 id = "orgfa19306" > < span class = "section-number-3" > 1.5< / span > Destroy< / h3 >
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< div class = "outline-text-3" id = "text-1-5" >
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< p >
The context is destroyed with < code > qmckl_context_destroy< / code > , leaving the ancestors untouched.
It frees the context, and returns the previous context.
< / p >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_context_destroy< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
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< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > checked_context< / span > = qmckl_context_check(context);
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< span style = "color: #a020f0;" > if< / span > (checked_context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > return< / span > QMCKL_INVALID_CONTEXT;
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< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > = (< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) context;
assert (ctx != < span style = "color: #008b8b;" > NULL< / span > ); /* < span style = "color: #b22222;" > Shouldn't be possible because the context is valid < / span > */
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qmckl_lock(context);
{
/* < span style = "color: #b22222;" > Memory: Remove all allocated data < / span > */
< span style = "color: #a020f0;" > for< / span > (< span style = "color: #228b22;" > size_t< / span > < span style = "color: #a0522d;" > pos< / span > = (< span style = "color: #228b22;" > size_t< / span > ) 0 ; pos < ctx-> memory.array_size ; ++pos) {
< span style = "color: #a020f0;" > if< / span > (ctx-> memory.element[pos].pointer != < span style = "color: #008b8b;" > NULL< / span > ) {
free(ctx-> memory.element[pos].pointer);
memset( & (ctx-> memory.element[pos]), 0, < span style = "color: #a020f0;" > sizeof< / span > (qmckl_memory_info_struct) );
ctx-> memory.n_allocated -= 1;
}
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}
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assert (ctx-> memory.n_allocated == (< span style = "color: #228b22;" > size_t< / span > ) 0);
free(ctx-> memory.element);
ctx-> memory.element = < span style = "color: #008b8b;" > NULL< / span > ;
ctx-> memory.array_size = (< span style = "color: #228b22;" > size_t< / span > ) 0;
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}
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qmckl_unlock(context);
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ctx-> tag = INVALID_TAG;
< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > int< / span > < span style = "color: #a0522d;" > rc_destroy< / span > = pthread_mutex_destroy( & (ctx-> mutex) );
< span style = "color: #a020f0;" > if< / span > (rc_destroy != 0) {
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/* < span style = "color: #b22222;" > DEBUG < / span > */
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fprintf(stderr, < span style = "color: #8b2252;" > "qmckl_context_destroy: %s (count = %d)\n"< / span > , strerror(rc_destroy), ctx-> lock_count);
abort();
}
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free(ctx);
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< span style = "color: #a020f0;" > return< / span > QMCKL_SUCCESS;
}
< / pre >
< / div >
< / div >
< / div >
< / div >
< / div >
< div id = "postamble" class = "status" >
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< p class = "author" > Author: TREX CoE< / p >
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< p class = "date" > Created: 2021-05-12 Wed 21:34< / p >
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< p class = "validation" > < a href = "http://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
< / div >
< / body >
< / html >
