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source: src/molecule_template.hpp@ 08f6ff

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Last change on this file since 08f6ff was 273382, checked in by Tillmann Crueger <crueger@…>, 16 years ago
Prepared interface of Vector Class for transition to VectorComposites
Property mode set to `100644`
File size: 16.8 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
[273382]	50	{
	51	atom *Walker = start;
	52	while (Walker->next != end) {
	53	Walker = Walker->next;
	54	((Walker->node)->*f)(t);
	55	}
	56	};
	57	template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&), T &t ) const
	58	{
	59	atom *Walker = start;
	60	while (Walker->next != end) {
	61	Walker = Walker->next;
	62	((Walker->node)->*f)(t);
	63	}
	64	};
	65	template <typename res, typename T> void molecule::ActOnAllVectors( res (Vector::*f)(T&) const, T &t ) const
[49f802c]	66	{
	67	atom *Walker = start;
	68	while (Walker->next != end) {
	69	Walker = Walker->next;
	70	((Walker->node)->*f)(t);
	71	}
	72	};
[e9f8f9]	73	// two arguments
	74	template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U), T t, U u ) const
	75	{
	76	atom *Walker = start;
	77	while (Walker->next != end) {
	78	Walker = Walker->next;
	79	((Walker->node)->*f)(t, u);
	80	}
	81	};
[49f802c]	82	template <typename res, typename T, typename U> void molecule::ActOnAllVectors( res (Vector::*f)(T, U) const, T t, U u ) const
	83	{
	84	atom *Walker = start;
	85	while (Walker->next != end) {
	86	Walker = Walker->next;
	87	((Walker->node)->*f)(t, u);
	88	}
	89	};
[e9f8f9]	90	// three arguments
	91	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
	92	{
	93	atom *Walker = start;
	94	while (Walker->next != end) {
	95	Walker = Walker->next;
	96	((Walker->node)->*f)(t, u, v);
	97	}
	98	};
[49f802c]	99	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
	100	{
	101	atom *Walker = start;
	102	while (Walker->next != end) {
	103	Walker = Walker->next;
	104	((Walker->node)->*f)(t, u, v);
	105	}
	106	};
[e9f8f9]	107
[266237]	108	// ========================= Summing over each Atoms =================================== //
	109
	110	// zero arguments
[4455f4]	111	template <typename res, typename typ> res molecule::SumPerAtom(res (typ::*f)() ) const
[266237]	112	{
	113	res result = 0;
	114	atom *Walker = start;
	115	while (Walker->next != end) {
	116	Walker = Walker->next;
	117	result += (Walker->*f)();
	118	}
	119	return result;
	120	};
[4455f4]	121	template <typename res, typename typ> res molecule::SumPerAtom(res (typ::*f)() const ) const
[266237]	122	{
	123	res result = 0;
	124	atom *Walker = start;
	125	while (Walker->next != end) {
	126	Walker = Walker->next;
	127	result += (Walker->*f)();
	128	}
	129	return result;
	130	};
	131	// one argument
[4455f4]	132	template <typename res, typename typ, typename T> res molecule::SumPerAtom(res (typ::*f)(T), T t ) const
[266237]	133	{
	134	res result = 0;
	135	atom *Walker = start;
	136	while (Walker->next != end) {
	137	Walker = Walker->next;
	138	result += (Walker->*f)(t);
	139	}
	140	return result;
	141	};
[4455f4]	142	template <typename res, typename typ, typename T> res molecule::SumPerAtom(res (typ::*f)(T) const, T t ) const
[266237]	143	{
	144	res result = 0;
	145	atom *Walker = start;
	146	while (Walker->next != end) {
	147	Walker = Walker->next;
	148	result += (Walker->*f)(t);
	149	}
	150	return result;
	151	};
	152
	153
[e9f8f9]	154	// ================== Acting with each Atoms on same molecule ========================== //
	155
	156	// zero arguments
	157	template <typename res> void molecule::ActWithEachAtom( res (molecule::f)(atom )) const
	158	{
	159	atom *Walker = start;
	160	while (Walker->next != end) {
	161	Walker = Walker->next;
	162	(*f)(Walker);
	163	}
	164	};
[49f802c]	165	template <typename res> void molecule::ActWithEachAtom( res (molecule::f)(atom ) const) const
	166	{
	167	atom *Walker = start;
	168	while (Walker->next != end) {
	169	Walker = Walker->next;
	170	(*f)(Walker);
	171	}
	172	};
[e9f8f9]	173
	174	// ================== Acting with each Atoms on copy molecule ========================== //
	175
	176	// zero arguments
[b453f9]	177	template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::f)(atom ) , molecule *copy) const
[e9f8f9]	178	{
	179	atom *Walker = start;
	180	while (Walker->next != end) {
	181	Walker = Walker->next;
	182	(copy->*f)(Walker);
	183	}
	184	};
[b453f9]	185	template <typename res> void molecule::ActOnCopyWithEachAtom( res (molecule::f)(atom ) const, molecule *copy) const
[e9f8f9]	186	{
	187	atom *Walker = start;
	188	while (Walker->next != end) {
	189	Walker = Walker->next;
	190	(copy->*f)(Walker);
	191	}
	192	};
[b453f9]	193
	194	// ================== Acting with each Atoms on copy molecule if true ========================== //
	195
	196	// zero arguments
	197	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) () ) const
[e9f8f9]	198	{
	199	atom *Walker = start;
	200	while (Walker->next != end) {
	201	Walker = Walker->next;
[b453f9]	202	if ((Walker->*condition)())
	203	(copy->*f)(Walker);
[e9f8f9]	204	}
	205	};
[b453f9]	206	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) () const ) const
[49f802c]	207	{
	208	atom *Walker = start;
	209	while (Walker->next != end) {
	210	Walker = Walker->next;
[b453f9]	211	if ((Walker->*condition)())
	212	(copy->*f)(Walker);
[49f802c]	213	}
	214	};
[b453f9]	215	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const , molecule copy, bool (atom::condition) () ) const
[e9f8f9]	216	{
	217	atom *Walker = start;
	218	while (Walker->next != end) {
	219	Walker = Walker->next;
	220	if ((Walker->*condition)())
	221	(copy->*f)(Walker);
	222	}
	223	};
[b453f9]	224	template <typename res> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) () const ) const
[e9f8f9]	225	{
	226	atom *Walker = start;
	227	while (Walker->next != end) {
	228	Walker = Walker->next;
[b453f9]	229	if ((Walker->*condition)())
[e9f8f9]	230	(copy->*f)(Walker);
	231	}
	232	};
[b453f9]	233	// one argument
	234	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T), T t ) const
[e9f8f9]	235	{
	236	atom *Walker = start;
	237	while (Walker->next != end) {
	238	Walker = Walker->next;
[b453f9]	239	if ((Walker->*condition)(t))
[e9f8f9]	240	(copy->*f)(Walker);
	241	}
	242	};
[b453f9]	243	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) , molecule copy, bool (atom::condition) (T) const, T t ) const
[e9f8f9]	244	{
	245	atom *Walker = start;
	246	while (Walker->next != end) {
	247	Walker = Walker->next;
[b453f9]	248	if ((Walker->*condition)(t))
[e9f8f9]	249	(copy->*f)(Walker);
	250	}
	251	};
[b453f9]	252	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T), T t ) const
[e9f8f9]	253	{
	254	atom *Walker = start;
	255	while (Walker->next != end) {
	256	Walker = Walker->next;
[b453f9]	257	if ((Walker->*condition)(t))
	258	(copy->*f)(Walker);
[e9f8f9]	259	}
	260	};
[b453f9]	261	template <typename res, typename T> void molecule::ActOnCopyWithEachAtomIfTrue( res (molecule::f)(atom ) const, molecule copy, bool (atom::condition) (T) const, T t ) const
[e9f8f9]	262	{
	263	atom *Walker = start;
	264	while (Walker->next != end) {
	265	Walker = Walker->next;
[b453f9]	266	if ((Walker->*condition)(t))
	267	(copy->*f)(Walker);
[e9f8f9]	268	}
	269	};
[b453f9]	270	// two arguments
	271	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]	272	{
	273	atom *Walker = start;
	274	while (Walker->next != end) {
	275	Walker = Walker->next;
[b453f9]	276	if ((Walker->*condition)(t,u))
	277	(copy->*f)(Walker);
[e9f8f9]	278	}
	279	};
[b453f9]	280	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]	281	{
	282	atom *Walker = start;
	283	while (Walker->next != end) {
	284	Walker = Walker->next;
[b453f9]	285	if ((Walker->*condition)(t,u))
	286	(copy->*f)(Walker);
[49f802c]	287	}
	288	};
[b453f9]	289	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]	290	{
	291	atom *Walker = start;
	292	while (Walker->next != end) {
	293	Walker = Walker->next;
[b453f9]	294	if ((Walker->*condition)(t,u))
	295	(copy->*f)(Walker);
[e9f8f9]	296	}
	297	};
[b453f9]	298	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]	299	{
	300	atom *Walker = start;
	301	while (Walker->next != end) {
	302	Walker = Walker->next;
[b453f9]	303	if ((Walker->*condition)(t,u))
	304	(copy->*f)(Walker);
[e9f8f9]	305	}
	306	};
[b453f9]	307	// three arguments
	308	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]	309	{
	310	atom *Walker = start;
	311	while (Walker->next != end) {
	312	Walker = Walker->next;
[b453f9]	313	if ((Walker->*condition)(t,u,v))
	314	(copy->*f)(Walker);
[49f802c]	315	}
	316	};
[b453f9]	317	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]	318	{
	319	atom *Walker = start;
	320	while (Walker->next != end) {
	321	Walker = Walker->next;
[b453f9]	322	if ((Walker->*condition)(t,u,v))
	323	(copy->*f)(Walker);
[e9f8f9]	324	}
	325	};
[b453f9]	326	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]	327	{
	328	atom *Walker = start;
	329	while (Walker->next != end) {
	330	Walker = Walker->next;
[b453f9]	331	if ((Walker->*condition)(t,u,v))
	332	(copy->*f)(Walker);
[e9f8f9]	333	}
	334	};
[b453f9]	335	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]	336	{
	337	atom *Walker = start;
	338	while (Walker->next != end) {
	339	Walker = Walker->next;
[b453f9]	340	if ((Walker->*condition)(t,u,v))
	341	(copy->*f)(Walker);
[e9f8f9]	342	}
	343	};
[b453f9]	344
	345	// ================== Acting on all Atoms ========================== //
	346
	347	// zero arguments
	348	template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)()) const
[e9f8f9]	349	{
	350	atom *Walker = start;
	351	while (Walker->next != end) {
	352	Walker = Walker->next;
[b453f9]	353	(Walker->*f)();
[e9f8f9]	354	}
	355	};
[b453f9]	356	template <typename res, typename typ> void molecule::ActOnAllAtoms( res (typ::*f)() const) const
[49f802c]	357	{
	358	atom *Walker = start;
	359	while (Walker->next != end) {
	360	Walker = Walker->next;
[b453f9]	361	(Walker->*f)();
[49f802c]	362	}
	363	};
[b453f9]	364	// one argument
	365	template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T), T t ) const
[e9f8f9]	366	{
	367	atom *Walker = start;
	368	while (Walker->next != end) {
	369	Walker = Walker->next;
[b453f9]	370	(Walker->*f)(t);
[e9f8f9]	371	}
	372	};
[b453f9]	373	template <typename res, typename typ, typename T> void molecule::ActOnAllAtoms( res (typ::*f)(T) const, T t ) const
[e9f8f9]	374	{
	375	atom *Walker = start;
	376	while (Walker->next != end) {
	377	Walker = Walker->next;
[b453f9]	378	(Walker->*f)(t);
[e9f8f9]	379	}
	380	};
[b453f9]	381	// two argument
	382	template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U), T t, U u ) const
[e9f8f9]	383	{
	384	atom *Walker = start;
	385	while (Walker->next != end) {
	386	Walker = Walker->next;
[b453f9]	387	(Walker->*f)(t, u);
[e9f8f9]	388	}
	389	};
[b453f9]	390	template <typename res, typename typ, typename T, typename U> void molecule::ActOnAllAtoms( res (typ::*f)(T, U) const, T t, U u ) const
[49f802c]	391	{
	392	atom *Walker = start;
	393	while (Walker->next != end) {
	394	Walker = Walker->next;
[b453f9]	395	(Walker->*f)(t, u);
[49f802c]	396	}
	397	};
[b453f9]	398	// three argument
	399	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]	400	{
	401	atom *Walker = start;
	402	while (Walker->next != end) {
	403	Walker = Walker->next;
[b453f9]	404	(Walker->*f)(t, u, v);
[e9f8f9]	405	}
	406	};
[b453f9]	407	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]	408	{
	409	atom *Walker = start;
	410	while (Walker->next != end) {
	411	Walker = Walker->next;
[b453f9]	412	(Walker->*f)(t, u, v);
[e9f8f9]	413	}
	414	};
[b453f9]	415	// four arguments
[4455f4]	416	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]	417	{
	418	atom *Walker = start;
	419	while (Walker->next != end) {
	420	Walker = Walker->next;
	421	(Walker->*f)(t, u, v, w);
	422	}
	423	};
[4455f4]	424	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]	425	{
	426	atom *Walker = start;
	427	while (Walker->next != end) {
	428	Walker = Walker->next;
	429	(Walker->*f)(t, u, v, w);
	430	}
	431	};
[e9f8f9]	432
[4a7776a]	433	// ===================== Accessing arrays indexed by some integer for each atom ======================
[e9f8f9]	434
	435	// for atom ints
[b453f9]	436	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T *) ) const
[e9f8f9]	437	{
	438	atom *Walker = start;
[5034e1]	439	int inc = 1;
[e9f8f9]	440	while (Walker->next != end) {
	441	Walker = Walker->next;
[5034e1]	442	(Setor) (&array[(Walker->index)], &inc);
[e9f8f9]	443	}
	444	};
[b453f9]	445	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T *), T value ) const
[5034e1]	446	{
	447	atom *Walker = start;
	448	while (Walker->next != end) {
	449	Walker = Walker->next;
	450	(Setor) (&array[(Walker->index)], &value);
	451	}
	452	};
[b453f9]	453	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, void (Setor)(T , T ), T value ) const
[e9f8f9]	454	{
	455	atom *Walker = start;
	456	while (Walker->next != end) {
	457	Walker = Walker->next;
	458	(Setor) (&array[(Walker->index)], value);
	459	}
	460	};
[4455f4]	461	// for element ints
[b453f9]	462	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T *) ) const
[e9f8f9]	463	{
	464	atom *Walker = start;
[5034e1]	465	int inc = 1;
[e9f8f9]	466	while (Walker->next != end) {
	467	Walker = Walker->next;
[5034e1]	468	(Setor) (&array[(Walker->type->index)], &inc);
[e9f8f9]	469	}
	470	};
[b453f9]	471	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T *), T value ) const
[5034e1]	472	{
	473	atom *Walker = start;
	474	while (Walker->next != end) {
	475	Walker = Walker->next;
	476	(Setor) (&array[(Walker->type->index)], &value);
	477	}
	478	};
[b453f9]	479	template <typename T> void molecule::SetIndexedArrayForEachAtomTo ( T array, int element::index, void (Setor)(T , T ), T value ) const
[e9f8f9]	480	{
	481	atom *Walker = start;
	482	while (Walker->next != end) {
	483	Walker = Walker->next;
	484	(Setor) (&array[(Walker->type->index)], value);
	485	}
	486	};
[4455f4]	487
[b453f9]	488	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::Setor)(typ &), typ atom::value ) const
	489	{
	490	atom *Walker = start;
	491	while (Walker->next != end) {
	492	Walker = Walker->next;
	493	array[(Walker->index)] = (Walker->Setor) (Walker->*value);
	494	}
	495	};
	496	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::Setor)(typ &) const, typ atom::value ) const
[49f802c]	497	{
	498	atom *Walker = start;
	499	while (Walker->next != end) {
	500	Walker = Walker->next;
	501	array[(Walker->index)] = (Walker->Setor) (Walker->*value);
	502	}
	503	};
[b453f9]	504	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::*Setor)(typ &), typ &vect ) const
[49f802c]	505	{
	506	atom *Walker = start;
	507	while (Walker->next != end) {
	508	Walker = Walker->next;
	509	array[(Walker->index)] = (Walker->Setor) (vect);
	510	}
	511	};
[b453f9]	512	template <typename T, typename typ> void molecule::SetIndexedArrayForEachAtomTo ( T array, int ParticleInfo::index, T (atom::*Setor)(typ &) const, typ &vect ) const
	513	{
	514	atom *Walker = start;
	515	while (Walker->next != end) {
	516	Walker = Walker->next;
	517	array[(Walker->index)] = (Walker->Setor) (vect);
	518	}
	519	};
	520	template <typename T, typename typ, typename typ2> void molecule::SetAtomValueToIndexedArray ( T array, int typ::index, T typ2::*value ) const
[5034e1]	521	{
	522	atom *Walker = start;
	523	while (Walker->next != end) {
	524	Walker = Walker->next;
	525	Walker->value = array[(Walker->index)];
[e138de]	526	//Log() << Verbose(2) << Walker << " gets " << (Walker->value); << endl;
[5034e1]	527	}
	528	};
	529
[b453f9]	530	template <typename T, typename typ> void molecule::SetAtomValueToValue ( T value, T typ::*ptr ) const
[df8b19]	531	{
	532	atom *Walker = start;
	533	while (Walker->next != end) {
	534	Walker = Walker->next;
	535	Walker->*ptr = value;
[e138de]	536	//Log() << Verbose(2) << Walker << " gets " << (Walker->ptr) << endl;
[df8b19]	537	}
	538	};
	539
[5034e1]	540
[e9f8f9]	541	#endif /* MOLECULE_TEMPLATE_HPP_ */

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source: src/molecule_template.hpp@ 08f6ff

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