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source: src/molecule_template.hpp@ f6bbc6

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Last change on this file since f6bbc6 was 1c51c8, checked in by Tillmann Crueger <crueger@…>, 16 years ago
Added methods for querying molecules using descriptors
Property mode set to `100644`
File size: 16.4 KB

Rev	Line
[e9f8f9]	1	/*
	2	* molecule_template.hpp
	3	*
	4	* Created on: Oct 6, 2009
	5	* Author: heber
	6	*/
	7
	8	#ifndef MOLECULE_TEMPLATE_HPP_
	9	#define MOLECULE_TEMPLATE_HPP_
	10
[f66195]	11	/********************************************* includes *********************************/
	12
	13	// include config.h
	14	#ifdef HAVE_CONFIG_H
	15	#include <config.h>
	16	#endif
	17
[1c51c8]	18	#include "atom.hpp"
[f66195]	19	/******************************************** declarations *****************************/
	20
[e9f8f9]	21	// ================== Acting on all Vectors ========================== //
	22
	23	// zero arguments
	24	template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() ) const
	25	{
	26	atom *Walker = start;
	27	while (Walker->next != end) {
	28	Walker = Walker->next;
	29	((Walker->node)->*f)();
	30	}
	31	};
[49f802c]	32	template <typename res> void molecule::ActOnAllVectors( res (Vector::*f)() const ) const
	33	{
	34	atom *Walker = start;
	35	while (Walker->next != end) {
	36	Walker = Walker->next;
	37	((Walker->node)->*f)();
	38	}
	39	};
[e9f8f9]	40	// one argument
	41	template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T), T t ) const
	42	{
	43	atom *Walker = start;
	44	while (Walker->next != end) {
	45	Walker = Walker->next;
	46	((Walker->node)->*f)(t);
	47	}
	48	};
[49f802c]	49	template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T) const, T t ) const
	50	{
	51	atom *Walker = start;
	52	while (Walker->next != end) {
	53	Walker = Walker->next;
	54	((Walker->node)->*f)(t);
	55	}
	56	};
[e9f8f9]	57	// two arguments
	58	template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u ) const
	59	{
	60	atom *Walker = start;
	61	while (Walker->next != end) {
	62	Walker = Walker->next;
	63	((Walker->node)->*f)(t, u);
	64	}
	65	};
[49f802c]	66	template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U) const, T t, U u ) const
	67	{
	68	atom *Walker = start;
	69	while (Walker->next != end) {
	70	Walker = Walker->next;
	71	((Walker->node)->*f)(t, u);
	72	}
	73	};
[e9f8f9]	74	// three arguments
	75	template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V), T t, U u, V v) const
	76	{
	77	atom *Walker = start;
	78	while (Walker->next != end) {
	79	Walker = Walker->next;
	80	((Walker->node)->*f)(t, u, v);
	81	}
	82	};
[49f802c]	83	template <typename res, typename T, typename U, typename V> void molecule::ActOnAllVectors( res (Vector::*f)(T, U, V) const, T t, U u, V v) const
	84	{
	85	atom *Walker = start;
	86	while (Walker->next != end) {
	87	Walker = Walker->next;
	88	((Walker->node)->*f)(t, u, v);
	89	}
	90	};
[e9f8f9]	91
[266237]	92	// ========================= Summing over each Atoms =================================== //
	93
	94	// zero arguments
[4455f4]	95	template <typename res, typename typ> res molecule::SumPerAtom(res (typ::*f)() ) const
[266237]	96	{
	97	res result = 0;
	98	atom *Walker = start;
	99	while (Walker->next != end) {
	100	Walker = Walker->next;
	101	result += (Walker->*f)();
	102	}
	103	return result;
	104	};
[4455f4]	105	template <typename res, typename typ> res molecule::SumPerAtom(res (typ::*f)() const ) const
[266237]	106	{
	107	res result = 0;
	108	atom *Walker = start;
	109	while (Walker->next != end) {
	110	Walker = Walker->next;
	111	result += (Walker->*f)();
	112	}
	113	return result;
	114	};
	115	// one argument
[4455f4]	116	template <typename res, typename typ, typename T> res molecule::SumPerAtom(res (typ::*f)(T), T t ) const
[266237]	117	{
	118	res result = 0;
	119	atom *Walker = start;
	120	while (Walker->next != end) {
	121	Walker = Walker->next;
	122	result += (Walker->*f)(t);
	123	}
	124	return result;
	125	};
[4455f4]	126	template <typename res, typename typ, typename T> res molecule::SumPerAtom(res (typ::*f)(T) const, T t ) const
[266237]	127	{
	128	res result = 0;
	129	atom *Walker = start;
	130	while (Walker->next != end) {
	131	Walker = Walker->next;
	132	result += (Walker->*f)(t);
	133	}
	134	return result;
	135	};
	136
	137
[e9f8f9]	138	// ================== Acting with each Atoms on same molecule ========================== //
	139
	140	// zero arguments
	141	template <typename res> void molecule::ActWithEachAtom( res (molecule::f)(atom )) const
	142	{
	143	atom *Walker = start;
	144	while (Walker->next != end) {
	145	Walker = Walker->next;
	146	(*f)(Walker);
	147	}
	148	};
[49f802c]	149	template <typename res> void molecule::ActWithEachAtom( res (molecule::f)(atom ) const) const
	150	{
	151	atom *Walker = start;
	152	while (Walker->next != end) {
	153	Walker = Walker->next;
	154	(*f)(Walker);
	155	}
	156	};
[e9f8f9]	157
	158	// ================== Acting with each Atoms on copy molecule ========================== //
	159
	160	// zero arguments
[b453f9]	161	template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::f)(atom ) , molecule *copy) const
[e9f8f9]	162	{
	163	atom *Walker = start;
	164	while (Walker->next != end) {
	165	Walker = Walker->next;
	166	(copy->*f)(Walker);
	167	}
	168	};
[b453f9]	169	template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::f)(atom ) const, molecule *copy) const
[e9f8f9]	170	{
	171	atom *Walker = start;
	172	while (Walker->next != end) {
	173	Walker = Walker->next;
	174	(copy->*f)(Walker);
	175	}
	176	};
[b453f9]	177
	178	// ================== Acting with each Atoms on copy molecule if true ========================== //
	179
	180	// zero arguments
	181	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) () ) const
[e9f8f9]	182	{
	183	atom *Walker = start;
	184	while (Walker->next != end) {
	185	Walker = Walker->next;
[b453f9]	186	if ((Walker->*condition)())
	187	(copy->*f)(Walker);
[e9f8f9]	188	}
	189	};
[b453f9]	190	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) () const ) const
[49f802c]	191	{
	192	atom *Walker = start;
	193	while (Walker->next != end) {
	194	Walker = Walker->next;
[b453f9]	195	if ((Walker->*condition)())
	196	(copy->*f)(Walker);
[49f802c]	197	}
	198	};
[b453f9]	199	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const , molecule copy, bool (atom::condition) () ) const
[e9f8f9]	200	{
	201	atom *Walker = start;
	202	while (Walker->next != end) {
	203	Walker = Walker->next;
	204	if ((Walker->*condition)())
	205	(copy->*f)(Walker);
	206	}
	207	};
[b453f9]	208	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) () const ) const
[e9f8f9]	209	{
	210	atom *Walker = start;
	211	while (Walker->next != end) {
	212	Walker = Walker->next;
[b453f9]	213	if ((Walker->*condition)())
[e9f8f9]	214	(copy->*f)(Walker);
	215	}
	216	};
[b453f9]	217	// one argument
	218	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T), T t ) const
[e9f8f9]	219	{
	220	atom *Walker = start;
	221	while (Walker->next != end) {
	222	Walker = Walker->next;
[b453f9]	223	if ((Walker->*condition)(t))
[e9f8f9]	224	(copy->*f)(Walker);
	225	}
	226	};
[b453f9]	227	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T) const, T t ) const
[e9f8f9]	228	{
	229	atom *Walker = start;
	230	while (Walker->next != end) {
	231	Walker = Walker->next;
[b453f9]	232	if ((Walker->*condition)(t))
[e9f8f9]	233	(copy->*f)(Walker);
	234	}
	235	};
[b453f9]	236	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T), T t ) const
[e9f8f9]	237	{
	238	atom *Walker = start;
	239	while (Walker->next != end) {
	240	Walker = Walker->next;
[b453f9]	241	if ((Walker->*condition)(t))
	242	(copy->*f)(Walker);
[e9f8f9]	243	}
	244	};
[b453f9]	245	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T) const, T t ) const
[e9f8f9]	246	{
	247	atom *Walker = start;
	248	while (Walker->next != end) {
	249	Walker = Walker->next;
[b453f9]	250	if ((Walker->*condition)(t))
	251	(copy->*f)(Walker);
[e9f8f9]	252	}
	253	};
[b453f9]	254	// two arguments
	255	template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T, U), T t, U u ) const
[e9f8f9]	256	{
	257	atom *Walker = start;
	258	while (Walker->next != end) {
	259	Walker = Walker->next;
[b453f9]	260	if ((Walker->*condition)(t,u))
	261	(copy->*f)(Walker);
[e9f8f9]	262	}
	263	};
[b453f9]	264	template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T, U) const, T t, U u ) const
[49f802c]	265	{
	266	atom *Walker = start;
	267	while (Walker->next != end) {
	268	Walker = Walker->next;
[b453f9]	269	if ((Walker->*condition)(t,u))
	270	(copy->*f)(Walker);
[49f802c]	271	}
	272	};
[b453f9]	273	template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T, U), T t, U u ) const
[e9f8f9]	274	{
	275	atom *Walker = start;
	276	while (Walker->next != end) {
	277	Walker = Walker->next;
[b453f9]	278	if ((Walker->*condition)(t,u))
	279	(copy->*f)(Walker);
[e9f8f9]	280	}
	281	};
[b453f9]	282	template <typename res, typename T, typename U> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T, U) const, T t, U u ) const
[e9f8f9]	283	{
	284	atom *Walker = start;
	285	while (Walker->next != end) {
	286	Walker = Walker->next;
[b453f9]	287	if ((Walker->*condition)(t,u))
	288	(copy->*f)(Walker);
[e9f8f9]	289	}
	290	};
[b453f9]	291	// three arguments
	292	template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T, U, V), T t, U u, V v ) const
[49f802c]	293	{
	294	atom *Walker = start;
	295	while (Walker->next != end) {
	296	Walker = Walker->next;
[b453f9]	297	if ((Walker->*condition)(t,u,v))
	298	(copy->*f)(Walker);
[49f802c]	299	}
	300	};
[b453f9]	301	template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T, U, V) const, T t, U u, V v ) const
[e9f8f9]	302	{
	303	atom *Walker = start;
	304	while (Walker->next != end) {
	305	Walker = Walker->next;
[b453f9]	306	if ((Walker->*condition)(t,u,v))
	307	(copy->*f)(Walker);
[e9f8f9]	308	}
	309	};
[b453f9]	310	template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T, U, V), T t, U u, V v ) const
[e9f8f9]	311	{
	312	atom *Walker = start;
	313	while (Walker->next != end) {
	314	Walker = Walker->next;
[b453f9]	315	if ((Walker->*condition)(t,u,v))
	316	(copy->*f)(Walker);
[e9f8f9]	317	}
	318	};
[b453f9]	319	template <typename res, typename T, typename U, typename V> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T, U, V) const, T t, U u, V v ) const
[e9f8f9]	320	{
	321	atom *Walker = start;
	322	while (Walker->next != end) {
	323	Walker = Walker->next;
[b453f9]	324	if ((Walker->*condition)(t,u,v))
	325	(copy->*f)(Walker);
[e9f8f9]	326	}
	327	};
[b453f9]	328
	329	// ================== Acting on all Atoms ========================== //
	330
	331	// zero arguments
	332	template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)()) const
[e9f8f9]	333	{
	334	atom *Walker = start;
	335	while (Walker->next != end) {
	336	Walker = Walker->next;
[b453f9]	337	(Walker->*f)();
[e9f8f9]	338	}
	339	};
[b453f9]	340	template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)() const) const
[49f802c]	341	{
	342	atom *Walker = start;
	343	while (Walker->next != end) {
	344	Walker = Walker->next;
[b453f9]	345	(Walker->*f)();
[49f802c]	346	}
	347	};
[b453f9]	348	// one argument
	349	template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T), T t ) const
[e9f8f9]	350	{
	351	atom *Walker = start;
	352	while (Walker->next != end) {
	353	Walker = Walker->next;
[b453f9]	354	(Walker->*f)(t);
[e9f8f9]	355	}
	356	};
[b453f9]	357	template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T) const, T t ) const
[e9f8f9]	358	{
	359	atom *Walker = start;
	360	while (Walker->next != end) {
	361	Walker = Walker->next;
[b453f9]	362	(Walker->*f)(t);
[e9f8f9]	363	}
	364	};
[b453f9]	365	// two argument
	366	template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U), T t, U u ) const
[e9f8f9]	367	{
	368	atom *Walker = start;
	369	while (Walker->next != end) {
	370	Walker = Walker->next;
[b453f9]	371	(Walker->*f)(t, u);
[e9f8f9]	372	}
	373	};
[b453f9]	374	template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U) const, T t, U u ) const
[49f802c]	375	{
	376	atom *Walker = start;
	377	while (Walker->next != end) {
	378	Walker = Walker->next;
[b453f9]	379	(Walker->*f)(t, u);
[49f802c]	380	}
	381	};
[b453f9]	382	// three argument
	383	template <typename res, typename typ, typename T, typename U, typename V> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V), T t, U u, V v) const
[e9f8f9]	384	{
	385	atom *Walker = start;
	386	while (Walker->next != end) {
	387	Walker = Walker->next;
[b453f9]	388	(Walker->*f)(t, u, v);
[e9f8f9]	389	}
	390	};
[b453f9]	391	template <typename res, typename typ, typename T, typename U, typename V> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V) const, T t, U u, V v) const
[e9f8f9]	392	{
	393	atom *Walker = start;
	394	while (Walker->next != end) {
	395	Walker = Walker->next;
[b453f9]	396	(Walker->*f)(t, u, v);
[e9f8f9]	397	}
	398	};
[b453f9]	399	// four arguments
[4455f4]	400	template <typename res, typename typ, typename T, typename U, typename V, typename W> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V, W), T t, U u, V v, W w) const
[e9f8f9]	401	{
	402	atom *Walker = start;
	403	while (Walker->next != end) {
	404	Walker = Walker->next;
	405	(Walker->*f)(t, u, v, w);
	406	}
	407	};
[4455f4]	408	template <typename res, typename typ, typename T, typename U, typename V, typename W> void molecule::ActOnAllAtoms( res (typ::*f)(T, U, V, W) const, T t, U u, V v, W w) const
[49f802c]	409	{
	410	atom *Walker = start;
	411	while (Walker->next != end) {
	412	Walker = Walker->next;
	413	(Walker->*f)(t, u, v, w);
	414	}
	415	};
[e9f8f9]	416
[4a7776a]	417	// ===================== Accessing arrays indexed by some integer for each atom ======================
[e9f8f9]	418
	419	// for atom ints
[b453f9]	420	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T *) ) const
[e9f8f9]	421	{
	422	atom *Walker = start;
[5034e1]	423	int inc = 1;
[e9f8f9]	424	while (Walker->next != end) {
	425	Walker = Walker->next;
[5034e1]	426	(Setor) (&array[(Walker->index)], &inc);
[e9f8f9]	427	}
	428	};
[b453f9]	429	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T *), T value ) const
[5034e1]	430	{
	431	atom *Walker = start;
	432	while (Walker->next != end) {
	433	Walker = Walker->next;
	434	(Setor) (&array[(Walker->index)], &value);
	435	}
	436	};
[b453f9]	437	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T ), T value ) const
[e9f8f9]	438	{
	439	atom *Walker = start;
	440	while (Walker->next != end) {
	441	Walker = Walker->next;
	442	(Setor) (&array[(Walker->index)], value);
	443	}
	444	};
[4455f4]	445	// for element ints
[b453f9]	446	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T *) ) const
[e9f8f9]	447	{
	448	atom *Walker = start;
[5034e1]	449	int inc = 1;
[e9f8f9]	450	while (Walker->next != end) {
	451	Walker = Walker->next;
[5034e1]	452	(Setor) (&array[(Walker->type->index)], &inc);
[e9f8f9]	453	}
	454	};
[b453f9]	455	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T *), T value ) const
[5034e1]	456	{
	457	atom *Walker = start;
	458	while (Walker->next != end) {
	459	Walker = Walker->next;
	460	(Setor) (&array[(Walker->type->index)], &value);
	461	}
	462	};
[b453f9]	463	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T ), T value ) const
[e9f8f9]	464	{
	465	atom *Walker = start;
	466	while (Walker->next != end) {
	467	Walker = Walker->next;
	468	(Setor) (&array[(Walker->type->index)], value);
	469	}
	470	};
[4455f4]	471
[b453f9]	472	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::Setor)(typ &), typ atom::value ) const
	473	{
	474	atom *Walker = start;
	475	while (Walker->next != end) {
	476	Walker = Walker->next;
	477	array[(Walker->index)] = (Walker->Setor) (Walker->*value);
	478	}
	479	};
	480	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::Setor)(typ &) const, typ atom::value ) const
[49f802c]	481	{
	482	atom *Walker = start;
	483	while (Walker->next != end) {
	484	Walker = Walker->next;
	485	array[(Walker->index)] = (Walker->Setor) (Walker->*value);
	486	}
	487	};
[b453f9]	488	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::*Setor)(typ &), typ &vect ) const
[49f802c]	489	{
	490	atom *Walker = start;
	491	while (Walker->next != end) {
	492	Walker = Walker->next;
	493	array[(Walker->index)] = (Walker->Setor) (vect);
	494	}
	495	};
[b453f9]	496	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::*Setor)(typ &) const, typ &vect ) const
	497	{
	498	atom *Walker = start;
	499	while (Walker->next != end) {
	500	Walker = Walker->next;
	501	array[(Walker->index)] = (Walker->Setor) (vect);
	502	}
	503	};
	504	template <typename T, typename typ, typename typ2> void molecule::SetAtomValueToIndexedArray ( T array, int typ::index, T typ2::*value ) const
[5034e1]	505	{
	506	atom *Walker = start;
	507	while (Walker->next != end) {
	508	Walker = Walker->next;
	509	Walker->value = array[(Walker->index)];
[e138de]	510	//Log() << Verbose(2) << Walker << " gets " << (Walker->value); << endl;
[5034e1]	511	}
	512	};
	513
[b453f9]	514	template <typename T, typename typ> void molecule::SetAtomValueToValue ( T value, T typ::*ptr ) const
[df8b19]	515	{
	516	atom *Walker = start;
	517	while (Walker->next != end) {
	518	Walker = Walker->next;
	519	Walker->*ptr = value;
[e138de]	520	//Log() << Verbose(2) << Walker << " gets " << (Walker->ptr) << endl;
[df8b19]	521	}
	522	};
	523
[5034e1]	524
[e9f8f9]	525	#endif /* MOLECULE_TEMPLATE_HPP_ */

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source: src/molecule_template.hpp@ f6bbc6

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