From ecb51bda785a1b6706ec10a528c0b74f05a739c3 Mon Sep 17 00:00:00 2001
From: Martin Beseda <martin.beseda@vsb.cz>
Date: Sun, 25 Aug 2019 23:53:00 +0200
Subject: [PATCH] [FIX] Added an example data for ACSF2 example.
---
data/HE21+T1.xyz | 2002 ++++++++++++++++++++++++++++++++++++++++
src/examples/acsf2.cpp | 2 +-
2 files changed, 2003 insertions(+), 1 deletion(-)
create mode 100644 data/HE21+T1.xyz
diff --git a/data/HE21+T1.xyz b/data/HE21+T1.xyz
new file mode 100644
index 00000000..35b655f9
--- /dev/null
+++ b/data/HE21+T1.xyz
@@ -0,0 +1,2002 @@
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+ He -2.9341809314143399 2.9690839799489002 -3.9816464750323801
+ He 3.6809910071979299 -1.7019880350546199 -5.5964004695893497
+ He -2.7557282106649499 -0.68746511253429599 7.8620562865687598
+ He 4.5116785373602903 5.5146227098413698 1.1529254160799400
+ He -0.80797898430477100 5.9750809912735701 0.15221310008396999
+ He -5.9812765938247896 6.3149968932470104 -1.3846716265868100
+ 21
+ -0.11315654056014100
+ He 1.0740041297937599 -1.1675021945571500 1.3998389633285300
+ He -1.1995239608273400 -1.1335718782053801 1.1117245688787001
+ He 3.4103788431888900 -1.2534520094996200 1.6358496738929800
+ He 0.79056609515073295 1.4700741223595799 3.7555377312260498
+ He 1.4307450834478399 1.1762296899681499 -1.1768548204893201
+ He 1.2616636773468399 -3.8202557063964799 -0.92936193784052901
+ He 0.78691301215807397 -3.5382140866143899 4.1456151653771300
+ He -4.8289242620391999 -3.0305744103756802 2.7556712988064400
+ He -4.1084851520848398 2.2789510631234502 1.5470163890780599
+ He 7.0184189603373701 1.0424394113505400 2.6211927716027299
+ He 6.6189436320129902 -2.8046998300779200 -1.2965163869317000
+ He -6.3735746497139898 -0.92004733839902098 -2.4590541235876100
+ He -3.9867000166961102 -6.0796882214581904 -2.1776883382894598
+ He 6.6904815538209599 2.3731863093916599 -2.7751977463222199
+ He -2.0561884101980499 -2.1880367594851600 -5.4063115443796601
+ He -2.8956883859043399 2.9981464556413902 -3.9918905308534298
+ He 3.6915446355695498 -1.7141884035782600 -5.5916296539764101
+ He -2.7786004234792401 -0.61793135138596800 7.8617541273362601
+ He 4.5094838199160003 5.5411351899147698 1.1150182617299500
+ He -0.80567516167077502 5.9593627547773096 0.14377809529816199
+ He -5.9634952629866600 6.3475142618364302 -1.4026844187317000
+ 21
+ -0.11308908395067099
+ He 1.0888865769815701 -1.1483032972071801 1.4079294564863800
+ He -1.1808163409745600 -1.1435927372622801 1.0860575361384499
+ He 3.4211024607257099 -1.2434000515078001 1.6385633177150201
+ He 0.83309240780874905 1.4775371622851099 3.7507774826146401
+ He 1.3921170558759199 1.1360733683294499 -1.1573991656286600
+ He 1.2636930239160500 -3.8766789629243901 -0.93086214452607396
+ He 0.78190399893496898 -3.5568931142707698 4.1150777073557601
+ He -4.8008883675704297 -3.0801773867675499 2.7969381105560198
+ He -4.0954787087210001 2.2912466220868302 1.5355545130484500
+ He 7.0101976319364798 1.0583044546818900 2.6285910754921198
+ He 6.6394303695136196 -2.7821082003311099 -1.2644382126762601
+ He -6.4473635612295004 -0.87545290768209305 -2.4349362265821499
+ He -3.9656039936482199 -6.0355966707618798 -2.2195198339974600
+ He 6.6957039988949703 2.3493761880712301 -2.7658805073888999
+ He -2.0872924784400499 -2.2405339343414199 -5.3814371758823096
+ He -2.8908160153963598 2.9403637648227399 -4.0207001189089304
+ He 3.6908984962969900 -1.7226465357645799 -5.5851344955188500
+ He -2.7578137798463600 -0.56474909489372105 7.8531873433573303
+ He 4.5083863333300602 5.5717664200143098 1.1188366005331201
+ He -0.81239141580017504 5.9850292598947297 0.15203287855952000
+ He -5.9859759495305900 6.3707766986987000 -1.4177451862528101
+ 21
+ -0.11303045372194701
+ He 1.0959596505694600 -1.2005704365554599 1.3926006212321300
+ He -1.1478071692919400 -1.1266602809417401 1.0898470619975000
+ He 3.4528989795859899 -1.2719441880568700 1.6266265660917201
+ He 0.82216018012214098 1.4707533050299499 3.7643882019115900
+ He 1.3815373240240501 1.1440387711333200 -1.1601756935337200
+ He 1.2517691748795301 -3.8625676600113401 -0.91293060454499797
+ He 0.76654415658779396 -3.5647066089071999 4.1134216187034900
+ He -4.7915547897529098 -3.0835805645836598 2.7963576746874299
+ He -4.0591658910591004 2.3017706711630201 1.5597064123840600
+ He 6.9884508174001496 1.0093799974081401 2.6322205524990401
+ He 6.6168763657474399 -2.7760160301429599 -1.2551590878308900
+ He -6.5018937611843404 -0.84649217869741000 -2.4359014012576301
+ He -4.0111866640546197 -6.0380427176224298 -2.2552337242662301
+ He 6.6316570399994701 2.3351869319828200 -2.7356245265024000
+ He -2.1134345291147798 -2.2131426946115198 -5.4147033934104902
+ He -2.8796683912744498 2.9842864444158299 -3.9908934512332599
+ He 3.7303798843679101 -1.7255893416798400 -5.5790690137199004
+ He -2.7776836548889499 -0.59664109576218904 7.8600825042496698
+ He 4.5652363284856001 5.6040324482739603 1.1279122702627000
+ He -0.81532415833206795 6.0035968656181602 0.12673578329659599
+ He -6.0036727578689799 6.3892047473549800 -1.4375658618515701
+ 21
+ -0.11311872964922300
+ He 1.0987956030346899 -1.1756179332189600 1.3790673597876799
+ He -1.1484070655479099 -1.1275800537652301 1.1125035208691101
+ He 3.4638522160679699 -1.2685312102755200 1.6669216098279001
+ He 0.77704063806616697 1.4260263627607099 3.6665113869472701
+ He 1.4232848553191999 1.1309247812018699 -1.1550884745491801
+ He 1.2466649392616000 -3.8834169520278299 -0.84869847503814599
+ He 0.75032800409902900 -3.5360095870411299 4.1027596306027103
+ He -4.7683406602863601 -3.0388878175161098 2.7976367576167300
+ He -4.0544105248157800 2.3119449303170101 1.5514418193370101
+ He 6.9650078490650502 0.98496934255290103 2.6477808787464099
+ He 6.6490294454485097 -2.7911675720539901 -1.2064816047739200
+ He -6.5030648549142001 -0.91078687006898895 -2.4594147056720899
+ He -4.0277622462563603 -6.0488958509878801 -2.2299487222392300
+ He 6.6161927816302804 2.2962711426881799 -2.7747833618535598
+ He -2.0493708874557601 -2.2217179676143100 -5.4276583089049604
+ He -2.8835675052505301 3.0121033491103799 -3.9969244530796302
+ He 3.7507667733723800 -1.7440483554289099 -5.5558992358023103
+ He -2.8275737703031698 -0.57386060589104604 7.8342191730505402
+ He 4.5377884156332096 5.6474343982497404 1.1333921688877000
+ He -0.80542547595161096 6.0301049492726602 0.11942826752295300
+ He -6.0281408334023796 6.4053001265057601 -1.4279419423285300
+ 21
+ -0.11317511457164300
+ He 1.0994681252987499 -1.1625234911451201 1.4315809245637301
+ He -1.1646794916378600 -1.1364536984872500 1.1073245029625201
+ He 3.4438338606484602 -1.2669839530947000 1.6789285822082101
+ He 0.81896019435208400 1.4578449458967699 3.7236308080559000
+ He 1.4356058808723999 1.1298999570181301 -1.1471334150994299
+ He 1.2654913465730799 -3.8829488930113700 -0.86102158259004302
+ He 0.79814320097747804 -3.5092664089588599 4.1236083785160798
+ He -4.7394037223446501 -3.0250554157012899 2.8300130858622401
+ He -4.0999388832497203 2.2099950580628800 1.5280887750485499
+ He 6.9026709104060302 1.0190507989369899 2.5929640793295698
+ He 6.6255163276882900 -2.8297538760288399 -1.2040209755455000
+ He -6.5078838351727804 -0.90736601718533205 -2.4839622526898202
+ He -3.9615564181395300 -6.0408603721856204 -2.2488052907860601
+ He 6.6491014645444801 2.3215007910343899 -2.7921397534883998
+ He -2.0458896902905601 -2.2195502712671198 -5.4504995738673898
+ He -2.8871824532075401 2.9703972749583598 -3.9849411907642902
+ He 3.7203569213073600 -1.7399006972005899 -5.5215860554567602
+ He -2.7885198181766500 -0.57975834410391103 7.8139615371945101
+ He 4.4855685508904797 5.6593257357309197 1.1499136325694601
+ He -0.77996128504670603 6.0461080498250599 0.11375264572681600
+ He -6.0310806480563199 6.4576582568612801 -1.4425437838363500
diff --git a/src/examples/acsf2.cpp b/src/examples/acsf2.cpp
index 920b86c0..96a29f8a 100644
--- a/src/examples/acsf2.cpp
+++ b/src/examples/acsf2.cpp
@@ -100,7 +100,7 @@ int main() {
elements[l4n::ELEMENT_SYMBOL::He] = &helium;
/* Read data */
- l4n::XYZReader reader("C:\\Users\\krasd568\\Desktop\\4neuro\\lib4neuro\\HE21+T1.xyz");
+ l4n::XYZReader reader("../../data/HE21+T1.xyz");
reader.read();
std::cout << "Finished reading data" << std::endl;
--
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