用 find 解析文件会给出不同文件的奇怪结果
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【中文标题】用 find 解析文件会给出不同文件的奇怪结果【英文标题】：Parsing file with find gives strange results with different files 【发布时间】：2020-10-16 09:59:04 【问题描述】：我之前尝试过问这个问题，并且正确地被告知我需要提供一个完整的工作示例，以便其他人可以重现我的结果并提供指导。
这是我用于解析文件的代码的缩短版本。 readFileToStrings 的重点是将文件保存为基于模式[Atoms]、[GTO] 和[MO] 的单独字符串。
#include#include #include #include void readFileToStrings(const std::string& 文件名, std::string& ParticlesString, std::string& 高斯字符串，std::string& MOString) std::ifstream 源（文件名）； std::string 行； while(std::getline(source, line)) if(line.find("Molpro") != std::string::npos) std::getline(source, line, '['); // 读取直到 [ if(line.find("Atoms") != std::string::npos) std::getline(source, line, '['); // 读取直到 [ ParticlesString.append(line); if(line.find("GTO") != std::string::npos) std::getline(source, line, '['); // 读取直到 [ GaussianString.append(line); if(line.find("MO") != std::string::npos) std::getline(source, line, '\0'); // 一直读到文件结束 MOString.append(line); int main(int argc, char** argv) 如果（argc！= 2） std::cerr \n"; 返回 1； std::string filename(argv[1]), ParticlesString, GaussianString, MOString; readFileToStrings(filename, ParticlesString, GaussianString, MOString); std::cout 我需要从不同版本的程序中解析两个不同的文件。他们来了
文件 1：
[Molden Format] [Atoms] (AU) O 1 8 0.000000000000 0.000000000000 -0.124302651265 H 2 1 0.000000000000 -1.424704710000 0.986386639735 H 3 1 -0.000000000000 1.424704710000 0.986386639735 [GTO] 1 0 s 8 1.00 11720.0000000000 0.0007100000 1759.0000000000 0.0054700000 400.8000000000 0.0278370000 113.7000000000 0.1048000000 37.0300000000 0.2830620000 13.2700000000 0.4487190000 5.0250000000 0.2709520000 1.0130000000 0.0154580000 s 8 1.00 11720.0000000000 -0.0001600000 1759.0000000000 -0.0012630000 400.8000000000 -0.0062670000 113.7000000000 -0.0257160000 37.0300000000 -0.0709240000 13.2700000000 -0.1654110000 5.0250000000 -0.1169550000 1.0130000000 0.5573680000 s 1 1.00 0.3023000000 1.0000000000 p 3 1.00 17.7000000000 0.0430180000 3.8540000000 0.2289130000 1.0460000000 0.5087280000 p 1 1.00 0.2753000000 1.0000000000 d 1 1.00 1.1850000000 1.0000000000 2 0 s 3 1.00 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s 1 1.00 0.1220000000 1.0000000000 p 1 1.00 0.7270000000 1.0000000000 3 0 s 3 1.00 13.0100000000 0.0196850000 1.9620000000 0.1379770000 0.4446000000 0.4781480000 s 1 1.00 0.1220000000 1.0000000000 p 1 1.00 0.7270000000 1.0000000000 [5D] [9G] [MO] Sym= A1 Ene= -2.05504193878478176e+01 Spin= Alpha Occup= 2.00000000000000000e+00 1 1.00090233711673782e+00 2 1.18218569881159419e-03 3 -2.65616439031917534e-03 4 0.00000000000000000e+00 5 0.00000000000000000e+00 6 1.77146011704106335e-03 7 0.00000000000000000e+00 8 0.00000000000000000e+00 9 -4.80000097346545279e-04 10 1.39013834758571625e-05 11 0.00000000000000000e+00 12 0.00000000000000000e+00 13 -1.39822026074492775e-04 14 0.00000000000000000e+00 15 -2.48316020753471748e-04 16 4.20097131947155702e-04 17 0.00000000000000000e+00 18 -5.74904249836309948e-04 19 4.87036596243491202e-04 20 -2.48316020753471748e-04 21 4.20097131947155702e-04 22 0.00000000000000000e+00 23 5.74904249836309948e-04 24 4.87036596243491202e-04 Sym= A1 Ene= -1.33767141221376074e+00 Spin= Alpha Occup= 2.00000000000000000e+00 1 8.23750319287331126e-03 2 -4.42693483105670693e-01 3 -3.74498035531203644e-01 4 0.00000000000000000e+00 5 0.00000000000000000e+00 6 -7.94258623925411383e-02 7 0.00000000000000000e+00 8 0.00000000000000000e+00 9 1.34092445806940908e-02 10 -1.29606223143065302e-03 11 0.00000000000000000e+00 12 0.00000000000000000e+00 13 2.99830598541997798e-03 14 0.00000000000000000e+00 15 -1.94341522346533402e-01 16 -1.00103187758395738e-02 17 0.00000000000000000e+00 18 -3.73152124438631272e-02 19 2.06694627945085245e-02 20 -1.94341522346533402e-01 21 -1.00103187758395738e-02 22 0.00000000000000000e+00 23 3.73152124438631272e-02 24 2.06694627945085245e-02文件 2：
[Molden Format] [Molpro variables] _NUMVAR= 897.0000000000000 _AVOGAD= 0.6022136736000000E+24 _BOLTZ= 0.1380658000000000E-22 _CLIGHT= 29979245800.00000 _EV= 0.3674932379085202E-01 _ENULL= 0.8854187817000000E-11 _KJOULE= 0.3808798324128737E-03 _KJOULE/MOL= 0.3808798324128737E-03 _CM= 0.4556335267302901E-05 _CM-1= 0.4556335267302901E-05 _DEB2SI= 0.3335641000000000E-29 _AMU2AU= 1822.888390000000 _KCAL= 0.1593601117815568E-02 _KCAL/MOL= 0.1593601117815568E-02 _KELVIN= 0.3166811411060229E-05 _JOULE= 0.4359748200000000E-17 _HERTZ= 0.1519829846004524E-15 _HZ= 0.1519829846004524E-15 _JPCAL= 4.184000000000000 _PLANCK= 0.6626075540000000E-33 _TOA= 0.5291772109200000 _TOANG= 0.5291772109200000 _TORAD= 0.1745329251994330E-01 _TOCM= 219474.6306700000 _TODEBYE= 2.541580000000000 _TOE= 0.4803242000000000E-09 _TOEV= 27.21138505000000 _TOHERTZ= 6579683920729000. _TOHZ= 6579683920729000. _TOK= 315775.0400000000 _TOKCAL= 627.5096000000000 _TOKELVIN= 315775.0400000000 _TOKJ= 2625.500000000000 _TOKJOULE= 2625.500000000000 _TOKG= 0.1660565586000000E-26 _ANG= 1.889726124565062 _ANGSTROM= 1.889726124565062 _RPAREF= 0.000000000000000 _RPADISS= 0.000000000000000 _IGNORE_UNDEF= 2.000000000000000 _STRICTCHECK= 0.000000000000000 _SEW_ONEEL= 0.000000000000000 _CPPDONE=FALSE _DKROLL_DONE= 0.000000000000000 _FOCKDONE=TRUE _GRADONE=FALSE _HESSDONE=FALSE _INTDONE=TRUE _SCFDONE=TRUE _MODUL_BLOCK=FALSE _MODUL_CUDA=FALSE _MODUL_SLATER=FALSE _MODUL_MRCC=FALSE _MODUL_NBO6=FALSE _MODUL_NECI=TRUE _MODUL_AIMS=TRUE _MRCC_EXEC= _FITC_AO_SAVED=FALSE _FITC_MO_SAVED=FALSE _SHARED_FS=TRUE _LSTYP=SEWARD _INTYP=INTS _GEOMTYP=ZMAT _GRADTYP=ALASKA _DIRECT=FALSE _DKHO= -1.000000000000000 _SYNCM= 0.000000000000000 _BASIS=AUG-CC-PVTZ _ZORIENT= 0.000000000000000 _NELEC= 10.00000000000000 !SPIN= 0.000000000000000 _QSDSTEP= 0.000000000000000 _QSDIRC= 0.000000000000000 _PROGRAM=RHF-SCF _CPUSTEP= 0.2000000000000002 _SYSSTEP= 0.4000000000000004E-01 _WALLSTEP= 0.3900000000000000 !DFSCF= 0.000000000000000 !SCSGRD= 0.000000000000000 _BASINP= 610.0000000000000 _CPUTOT= 1.600000000000000 _CPUSORT= 0.2100000000000000 _SYSSORT= 0.3000000000000003E-01 _WALLSORT= 0.3200000002980232 _DFTEXFAC= 1.000000000000000 _DMX= 0.000000000000000 _DMY= 0.000000000000000 _DMZ= 0.7630238919693926 _DMX_SCF= 0.000000000000000 _DMY_SCF= 0.000000000000000 _DMZ_SCF= 0.7630238919693926 _EHOMO=-0.5112368090014537 _ELUMO= 0.2975373354087893E-01 _EIGS= -20.56350049329804 _ENERGY= -76.06120311938969 _ENERGY_METHOD=RHF _ENERGY_BASIS=aug-cc-pVTZ _GEOMETRY_METHOD= _GEOMETRY_BASIS= _ENUC= 9.348802247698661 _GRADEXFAC= 9999.000000000000 _GRADMETHOD= 1.000000000000000 _NMRMETHOD= 0.000000000000000 _NMRMAGNET= 0.000000000000000 !GRID_FREEZE= -1.000000000000000 _ITERATIONS= 9.000000000000000 _LASTNELEC= 10.00000000000000 _LASTSPIN= 0.000000000000000 _LASTSYM= 1.000000000000000 _MPP_PROG= 1.000000000000000 _MSNSTATES= 0.000000000000000 _RS2PHASE= 0.000000000000000 _NPROC_MPP= 23.00000000000000 _NPROC_MPPX= 23.00000000000000 _NPROC_SMP= 1.000000000000000 _NUMSTEP= 0.000000000000000 _ORBITAL= 2100.200000000000 _PI= 3.141592653589793 _SEIG_MIN= 0.3697027323475132E-03 _SEWPROP=TRUE _STATUS= 1.000000000000000 _SYSTOT= 0.1900000000000001 _VERSION= 2015001.000000000 _WALLTOT= 3.040000000000000 _DATE=11-Apr-20 _LASTORB=RHF _MACHINE= 64 bit mpp version _OUTPUT=/global/cscratch1/sd/rbello/Quantum_Chem/molpro.xml _PGROUP=C2v _TIME=13:36:56 _LIBMOL=/global/common/cori/software/molpro/2015/molprop_2015_1_linux_x86_64_i8/lib/ _VIGRDC= 0.000000000000000 !VIBCNT= 0.000000000000000 !RGHFCNT= 0.000000000000000 !SURFREC= 0.000000000000000 !ROTREC= 0.000000000000000 !POLYREC= 0.000000000000000 !DIPREC= 0.000000000000000 !DIP4DREC= 0.000000000000000 !DIPROT= 0.000000000000000 !DIP4DROT= 0.000000000000000 !PTREC= 0.000000000000000 !PT4DREC= 0.000000000000000 !VSCFREC= 0.000000000000000 !VCIREC= 0.000000000000000 !PVCIREC= 0.000000000000000 !VMP2REC= 0.000000000000000 !VMCSCFREC= 0.000000000000000 !VMRCIREC= 0.000000000000000 !VIBSTATEREC= 0.000000000000000 !VIBSTATECNT= 0.000000000000000 !VIBINFO= 0.000000000000000 !GAREC= 0.000000000000000 !SCFORB= 21002.00000000000 !NEWMOL= -1.000000000000000 !NEWSYM= -1.000000000000000 _SLFILES=slscratch _NGSSTO= 9.000000000000000 _SIN=SIN _COS=COS _TAN=TAN _ACOS=ACOS _ASIN=ASIN _ATAN=ATAN _COSH=COSH _SINH=SINH _TANH=TANH _ABS=ABS _MOD=MOD _ERF=ERF _REFC=REFC _ERFC=ERFC _HYPOT=HYPOT _J0=J0 _J1=J1 _JN=JN _GAMMA=GAMMA _LGAMMA=LGAMMA _Y0=Y0 _Y1=Y1 _YN=YN _EXP=EXP _LOG=LOG _LOG10=LOG10 _SQRT=SQRT _INT=INT _NINT=NINT _MAX=MAX _MIN=MIN _COSMO= 0.000000000000000 _COSMOIT= 0.000000000000000 _COSMOES= 0.000000000000000 _COSMOEDS= 0.000000000000000 _COSMOEC= 0.000000000000000 _COSMOEDCORR= 0.000000000000000 _FEPSI= 1.000000000000000 _SL_IsMM= 0.000000000000000 _SL_NSYM= 4.000000000000000 _SL_System_BitSw= 0.000000000000000 _SL_Unique_atoms= 0.000000000000000 _SL_GRAD= 0.000000000000000 _SL_MAXUPD_Hess= 5.000000000000000 _SL_N_PRINT_COD= 5.000000000000000 _SL_PRINT_CODES= 0.000000000000000 _SL_BasType= 0.000000000000000 _SL_Energy_Pred= 0.000000000000000 _SL_New_Coords= 0.000000000000000 _SL_Total_Nuclea= 0.000000000000000 _SL_Highest_Mltp= 0.000000000000000 _SL_Ref_Geom= 0.000000000000000 _SL_Symmetry_ope= 1.000000000000000 _SL_agrad= 0.000000000000000 _SL_GrdMax= 0.000000000000000 _SL_GrdNorm= 0.000000000000000 _SL_GrdRMS= 0.000000000000000 _SL_Hss_Q= 0.000000000000000 _SL_Hss_X= 0.000000000000000 _SL_BMxOld= 0.000000000000000 _SL_KtB= 0.000000000000000 _SL_TROld= 0.000000000000000 _SL_No_of_Intern= 0.000000000000000 _SL_Hess= 0.000000000000000 _SL_K= 0.000000000000000 !LATTICE= -1.000000000000000 !NEWLATTICE= 0.000000000000000 !LATGRAD_VAR=FALSE !SEW_LATTICE= 1.000000000000000 !LOCAL= 0.000000000000000 !SAVEDOM= -1.000000000000000 !RESTDOM= -1.000000000000000 !SAVEDOM_HF= -1.000000000000000 !RESTDOM_HF= -1.000000000000000 !HEs-s-rEC= 0.000000000000000 !FREQREC= 0.000000000000000 !NMODREC= 0.000000000000000 !GTASKS= 0.000000000000000 !HTASKS= 0.000000000000000 !SAVEDOM_EOM= -1.000000000000000 !RESTDOM_EOM= -1.000000000000000 !GRADSTATE= -1.000000000000000 !THRCHG= 0.1000000000000000 !DEBUG= -1.000000000000000 !CFIT_CPHF= 0.000000000000000 !RDOMAUX_CPHF= 3.000000000000000 !THRAO_CPHF= 0.1000000000000000E-09 !THRMO_CPHF= 0.1000000000000000E-08 !THROV_CPHF= 0.1000000000000000E-11 !THRSW_CPHF= 0.1000000000000000E-09 !THRPROD_CPHF= 0.1000000000000000E-08 !THRAOPR_CPHF= 0.1000000000000000E-11 !CFIT_SCFGRD= 0.000000000000000 !RDOMAUX_SCFGRD= 5.000000000000000 !THRAO_SCFGRD= 0.1000000000000000E-09 !THRMO_SCFGRD= 0.1000000000000000E-08 !THROV_SCFGRD= 0.1000000000000000E-11 !THRSW_SCFGRD= 0.1000000000000000E-09 !THRPROD_SCFGRD= 0.1000000000000000E-08 !THRAOPR_SCFGRD= 0.1000000000000000E-11 !LOCFIT_SCF= 0.000000000000000 !LOCFIT_MP2= -1.000000000000000 _RIDOM= 0.000000000000000 !CC2_METHOD= 0.000000000000000 _BASIS2006=FALSE _SVDDEL= -1.000000000000000 _SVDDELA= -1.000000000000000 _SVDDELP= -1.000000000000000 _SVDDELF= -1.000000000000000 _SVDDELS= -1.000000000000000 _SVDDEL_ABS= -1.000000000000000 _SVDDELA_ABS= -1.000000000000000 _SVDDELP_ABS= -1.000000000000000 _SVDDELF_ABS= -1.000000000000000 _SVDDELS_ABS= -1.000000000000000 _MAXBASIS= 0.000000000000000 !OPT_CONICAL= 0.000000000000000 !CLEARSP_JGRID= 0.000000000000000 _GRDHYBR= 0.000000000000000 _STATEGRAD= 1.000000000000000 _4EXT_NDISKS= 1.000000000000000 !ZMP= 0.000000000000000 _MAXIT_ZMP= 500.0000000000000 _MAXDIS_ZMP= 100.0000000000000 _ACCU_ZMP= 14.00000000000000 _SHIFTA_ZMP= -100.0000000000000 !EMBEDFLAG= 1.000000000000000 !EMBED=FALSE !EMBED_F12=FALSE !EMBEDNUC= 0.000000000000000 _EMBEDENERGY= 0.000000000000000 _KSPACETIME= 0.000000000000000 _RSPACETIME= 0.000000000000000 !EMBED_DFC=FALSE !NUM_VOIDS= 0.000000000000000 _IBODY= 0.000000000000000 _EMBE_TOTAL= 0.000000000000000 _EMBE_HF= 0.000000000000000 _EMBE_CORR= 0.000000000000000 !EMBED_PROJ=FALSE !EMBED_TRUNC= 0.000000000000000 !EMB_PROJ_ZMU= 1000000.000000000 !CORRECTION= 0.000000000000000 !CORRECTION_HF= 0.000000000000000 !EMBED_ENERGY= 0.000000000000000 !EMBED_NAXC=FALSE !EMBED_AORB= 0.000000000000000 !EMBED_NACORR= 0.000000000000000 !EMBED_MP2=FALSE !EMBED_TRUNC_PERTURBATION=FALSE !EMBED_FROZEN= 0.000000000000000 _CHANGE_BASIS=FALSE _RESTORE_BASIS=FALSE _FIX_EMBED_GUESS=FALSE !EDFT= 0.000000000000000 _IFASTLATGRAD= 0.000000000000000 _SINDEX= 0.000000000000000 _AVDOM_OSV= 0.000000000000000 _AVDOM_PNO= 0.000000000000000 _AVDOM_PAO= 0.000000000000000 _AVDOM_LMO= 0.000000000000000 _CC2OSV_FLAG= 0.000000000000000 _TMADC2_FLAG=FALSE _PROPADC2_FLAG=FALSE _LEN_VirQ= 0.000000000000000 _GRDCC2LR_FLAG=FALSE _GRDADC2_FLAG=FALSE R= 0.000000000000000 AHOH= 104.4776000000000 GX1= 0.000000000000000 GY1= 0.000000000000000 GZ1= 0.000000000000000 GX2= 0.000000000000000 GY2= 0.7530886081000000 GZ2= 0.5642560353000000 GX3= 0.000000000000000 GY3=-0.7530886081000000 GZ3= 0.5642560353000000 ACCU= 13.00000000000000 NITORT= 1.000000000000000 [Atoms] Angs O 1 8 0.0000000000 0.0000000000 0.0000000000 H 2 1 0.0000000000 0.7530886081 0.5642560353 H 3 1 0.0000000000 -0.7530886081 0.5642560353 [GTO] 1 0 s 10 1.00 0.1533000000D+05 0.5079996682D-03 0.2299000000D+04 0.3928997434D-02 0.5224000000D+03 0.2024298678D-01 0.1473000000D+03 0.7918094828D-01 0.4755000000D+02 0.2306868493D+00 0.1676000000D+02 0.4331177171D+00 0.6207000000D+01 0.3502597712D+00 0.1752000000D+01 0.4272797209D-01 0.6882000000D+00 -0.8153994674D-02 0.2384000000D+00 0.2380998445D-02 s 10 1.00 0.1533000000D+05 -0.1150000604D-03 0.2299000000D+04 -0.8950004697D-03 0.5224000000D+03 -0.4636002433D-02 0.1473000000D+03 -0.1872400983D-01 0.4755000000D+02 -0.5846303068D-01 0.1676000000D+02 -0.1364630716D+00 0.6207000000D+01 -0.1757400922D+00 0.1752000000D+01 0.1609340845D+00 0.6882000000D+00 0.6034183167D+00 0.2384000000D+00 0.3787651988D+00 s 10 1.00 0.1533000000D+05 0.0000000000D+00 0.2299000000D+04 0.0000000000D+00 0.5224000000D+03 0.0000000000D+00 0.1473000000D+03 0.0000000000D+00 0.4755000000D+02 0.0000000000D+00 0.1676000000D+02 0.0000000000D+00 0.6207000000D+01 0.0000000000D+00 0.1752000000D+01 0.1000000000D+01 0.6882000000D+00 0.0000000000D+00 0.2384000000D+00 0.0000000000D+00 s 10 1.00 0.1533000000D+05 0.0000000000D+00 0.2299000000D+04 0.0000000000D+00 0.5224000000D+03 0.0000000000D+00 0.1473000000D+03 0.0000000000D+00 0.4755000000D+02 0.0000000000D+00 0.1676000000D+02 0.0000000000D+00 0.6207000000D+01 0.0000000000D+00 0.1752000000D+01 0.0000000000D+00 0.6882000000D+00 0.0000000000D+00 0.2384000000D+00 0.1000000000D+01 s 1 1.00 0.7376000000D-01 0.1000000000D+01 p 5 1.00 0.3446000000D+02 0.1592799074D-01 0.7749000000D+01 0.9973994203D-01 0.2280000000D+01 0.3104918195D+00 0.7156000000D+00 0.4910257146D+00 0.2140000000D+00 0.3363368045D+00 p 5 1.00 0.3446000000D+02 0.0000000000D+00 0.7749000000D+01 0.0000000000D+00 0.2280000000D+01 0.0000000000D+00 0.7156000000D+00 0.1000000000D+01 0.2140000000D+00 0.0000000000D+00 p 5 1.00 0.3446000000D+02 0.0000000000D+00 0.7749000000D+01 0.0000000000D+00 0.2280000000D+01 0.0000000000D+00 0.7156000000D+00 0.0000000000D+00 0.2140000000D+00 0.1000000000D+01 p 1 1.00 0.5974000000D-01 0.1000000000D+01 d 1 1.00 0.2314000000D+01 0.1000000000D+01 d 1 1.00 0.6450000000D+00 0.1000000000D+01 d 1 1.00 0.2140000000D+00 0.1000000000D+01 f 1 1.00 0.1428000000D+01 0.1000000000D+01 f 1 1.00 0.5000000000D+00 0.1000000000D+01 2 0 s 5 1.00 0.3387000000D+02 0.6067999217D-02 0.5095000000D+01 0.4530799416D-01 0.1159000000D+01 0.2028219738D+00 0.3258000000D+00 0.5039029350D+00 0.1027000000D+00 0.3834209505D+00 s 5 1.00 0.3387000000D+02 0.0000000000D+00 0.5095000000D+01 0.0000000000D+00 0.1159000000D+01 0.0000000000D+00 0.3258000000D+00 0.1000000000D+01 0.1027000000D+00 0.0000000000D+00 s 5 1.00 0.3387000000D+02 0.0000000000D+00 0.5095000000D+01 0.0000000000D+00 0.1159000000D+01 0.0000000000D+00 0.3258000000D+00 0.0000000000D+00 0.1027000000D+00 0.1000000000D+01 s 1 1.00 0.2526000000D-01 0.1000000000D+01 p 1 1.00 0.1407000000D+01 0.1000000000D+01 p 1 1.00 0.3880000000D+00 0.1000000000D+01 p 1 1.00 0.1020000000D+00 0.1000000000D+01 d 1 1.00 0.1057000000D+01 0.1000000000D+01 d 1 1.00 0.2470000000D+00 0.1000000000D+01 3 0 s 5 1.00 0.3387000000D+02 0.6067999217D-02 0.5095000000D+01 0.4530799416D-01 0.1159000000D+01 0.2028219738D+00 0.3258000000D+00 0.5039029350D+00 0.1027000000D+00 0.3834209505D+00 s 5 1.00 0.3387000000D+02 0.0000000000D+00 0.5095000000D+01 0.0000000000D+00 0.1159000000D+01 0.0000000000D+00 0.3258000000D+00 0.1000000000D+01 0.1027000000D+00 0.0000000000D+00 s 5 1.00 0.3387000000D+02 0.0000000000D+00 0.5095000000D+01 0.0000000000D+00 0.1159000000D+01 0.0000000000D+00 0.3258000000D+00 0.0000000000D+00 0.1027000000D+00 0.1000000000D+01 s 1 1.00 0.2526000000D-01 0.1000000000D+01 p 1 1.00 0.1407000000D+01 0.1000000000D+01 p 1 1.00 0.3880000000D+00 0.1000000000D+01 p 1 1.00 0.1020000000D+00 0.1000000000D+01 d 1 1.00 0.1057000000D+01 0.1000000000D+01 d 1 1.00 0.2470000000D+00 0.1000000000D+01 [MO] Sym= 1.1 Ene= -20.5635 Spin= Alpha Occup= 2.000000 1 0.99886977633685 2 -0.002215397472811 3 0.001339812894581 4 -0.000004180768445 5 0.000548838632543 6 0.0 7 0.0 8 0.004778581946589 9 0.0 10 0.0 11 -0.003730531833399 12 0.0 13 0.0 14 -0.001157169841262 15 0.0 16 0.0 17 0.000185654641842 18 -0.000090895245319 19 0.000082587393316 20 0.000008307852004 21 0.0 22 0.0 23 0.0 24 0.000444705577625 25 -0.000386073005962 26 -0.000058632571663 27 0.0 28 0.0 29 0.0 30 -0.000178445813651 31 0.000109582826994 32 0.000068862986658 33 0.0 34 0.0 35 0.0 36 0.0 37 0.0 38 -0.000039290663317 39 0.0 40 0.0 41 -0.000009119140879 42 0.0 43 0.0 44 0.000061833097313 45 0.0 46 0.0 47 0.0 48 0.000101391442167 49 0.0 50 0.0 51 0.000087807533700 52 0.0 53 0.0 54 -0.000223838427914 55 0.0 56 0.002239240169404 57 -0.000535094559902 58 -0.001276546316515 59 0.000012380675065 60 0.0 61 -0.000102597933280 62 -0.000055538548035 63 0.0 64 -0.000530661889263 65 -0.000462529931180 66 0.0 67 -0.000076124646814 68 -0.000038598432129 69 0.000102705643914 70 -0.000063087655025 71 -0.000039617988889 72 0.0 73 0.0 74 -0.000189205570701 75 -0.000216447626108 76 0.000193585960579 77 0.000022861665528 78 0.0 79 0.0 80 0.000379059881317 81 0.002239240169404 82 -0.000535094559902 83 -0.001276546316515 84 0.000012380675065 85 0.0 86 0.000102597933280 87 -0.000055538548035 88 0.0 89 0.000530661889263 90 -0.000462529931180 91 0.0 92 0.000076124646814 93 -0.000038598432129 94 0.000102705643914 95 -0.000063087655025 96 -0.000039617988889 97 0.0 98 0.0 99 0.000189205570701 100 -0.000216447626108 101 0.000193585960579 102 0.000022861665528 103 0.0 104 0.0 105 -0.000379059881317主要区别在于文件 2 有 [Molpro variables] 部分。
我对文件 1 的输出（注意：预期/期望的输出）：
O 1 8 0.000000000000 0.000000000000 -0.124302651265 H 2 1 0.000000000000 -1.424704710000 0.986386639735 H 3 1 -0.000000000000 1.424704710000 0.986386639735我对文件 2 的输出：
换句话说，它是空白的。
但是，如果我将要查找的字符串从
line.fing("Atoms")更改为line.find("toms")这是我的输出文件 1：
O 1 8 0.000000000000 0.000000000000 -0.124302651265 H 2 1 0.000000000000 -1.424704710000 0.986386639735 H 3 1 -0.000000000000 1.424704710000 0.986386639735文件 2：
Atoms] Angs O 1 8 0.000000000000 0.000000000000 -0.124302651265 H 2 1 0.000000000000 -1.424704710000 0.986386639735 H 3 1 -0.000000000000 1.424704710000 0.986386639735
【问题讨论】：
【参考方案1】：这里有个问题：
if (line.find("Molpro") != std::string::npos)
std::getline(source, line, '['); // reads until [
if (line.find("Atoms") != std::string::npos)
在file2 中，一旦您读取Molpro，您将提取所有内容直到下一个[，并覆盖line。在while 循环的当前迭代中，搜索Atoms 失败（应该如此），但随后您检查文件中确实存在的字符串MO（并导致文件中剩余的所有内容被跳过）。这会导致您也跳过您正在寻找的Atoms 字符串。
只需添加continue，如下所示：
if (line.find("Molpro") != std::string::npos)
std::getline(source, line, '['); // reads until [
continue; // <-- here
if (line.find("Atoms") != std::string::npos)
在我的机器上运行 ./a.out file2 会生成输出：
O 1 8 0.0000000000 0.0000000000 0.0000000000
H 2 1 0.0000000000 0.7530886081 0.5642560353
H 3 1 0.0000000000 -0.7530886081 0.5642560353
这似乎是正确的。
坦率地说，我不知道为什么执行find(toms) 会生成它的输出；我的猜测是它与 file2 中出现的几十个 MO 有关。反正bug的影响不是太重要，一旦发现bug。
我建议考虑一下您的代码的结构。看来您可能期望分支是互斥的，在这种情况下，您应该为要查找的每个字符串嵌套 if-else 语句。
【讨论】：
啊，我想我明白了。在 if 语句中为getline(source,tmp_line,'[') 创建一个临时字符串变量会给我想要的结果吗？还使用该 tmp_line 字符串追加...
是的，应该也可以。但我仍然建议为Atoms、GTO 和MO 嵌套if-else 分支。我认为这就是你想要的 :) 编写代码来做你想做的事情，而不是仅仅因为你发现一个错误而编辑代码:)
很抱歉，我对你所说的 if-else 声明的逻辑感到困惑。 else 分支会是什么？我宁愿使用其他答案代码，但它将整个字符串放在一行上，并且不会打印出上面所需的输出。
你的代码有if (Molpro) if (Atoms) if (GTO) if (MO) 。我建议if (Molpro) else if (Atoms) else if (GTO) else if (MO) 。
啊，对了！一旦你以某种方式思考，那就太棒了，很难看出这种想法有多模糊。这更清楚，我想要做什么。【参考方案2】：
让我们一步一步来。
while (std::getline(source, line))
// Just read the line:
// [Molpro variables]
//
// So line contains the string: "[Molpro variables]"
if (line.find("Molpro") != std::string::npos)
// this is finds the word: Molpro
// So we enter the if statement.
std::getline(source, line, '[');
// This reads all the way to the next '['
// Which is the lines ending with:
// NITORT= 1.000000000000000
// [ => Note this character is discarded.
// It is not on the stream nor in the variable line
// Thus the next line of characters left on the stream are:
// Atoms] Angs
//
// But the main thing to remember is that you have a lot of text
// inside the variable `line` (about 339 lines).
if(line.find("Atoms") != std::string::npos)
// We don't find the word "Atoms" in the 339 lines.
// Though if you look you will see atoms in those 339
// So this is the case where this if statement is not entered.
// So the next two lines do not get executed.
std::getline(source, line, '['); // reads until [
ParticlesString.append(line);
if(line.find("GTO") != std::string::npos)
// GTO is not in the 339 lines.
// So this code is not executed.
std::getline(source, line, '['); // reads until [
GaussianString.append(line);
if(line.find("MO") != std::string::npos)
// You will find the string "MO" in the 339 lines read above.
// So the following code will be executed.
std::getline(source, line, '\0'); // reads until end of file
// You have read the data from >Atoms] Ang all the way to the
// end of the file.
MOString.append(line);
// The loop is not re-executed.
// As you read the whole file.
坦率地说，你的设计有缺陷：
您应该设置一个状态机来跟踪您所在文件的哪个部分。不要尝试向前跳过，只需等待正确的节标题出现然后设置节。
void readFileToStrings(const std::string& filename,
std::string& ParticlesString,
std::string& GaussianString,
std::string& MOString)
std::ifstream file(filename);
std::string section = "None";
std::string line;
// Only read lines in one place
// This is your control for processing the file
while(std::getline(file, line))
// Check to ses if you are entering a special section of
// the data file. It seems like each section starts with
// [XXXX] So check for the ones that are important to you.
if (line.substr(0, 7) == "[Atoms]")
section = "Atoms";
else if (line.substr(0, 5) == "[GTO]")
section = "GTO";
else if (line.substr(0, 4) == "[MO]")
section = "MO";
else if (line[0] == '[')
// Make sure you notice when you move to a section you
// don't care about.
section = "None";
else
// We are reading a data line:
// So for each data line append it to the appropriate
// work items.
if (section == "Atoms")
ParticlesString.append(line);
else if (section == "GTO")
GaussianString.append(line);
else if (section == "MO")
MOString.append(line);
【讨论】：
刚刚复制并粘贴了您的代码，而您的else if 语句中缺少右括号。这段代码的输出也给了我不同的格式，它破坏了一切......
通过“不同的格式”我的意思是所有的输出都在一行...以上是关于用 find 解析文件会给出不同文件的奇怪结果的主要内容，如果未能解决你的问题，请参考以下文章
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