问题：
用find解析文件会给出不同文件的奇怪结果
万勇
#include <cstring> #include <fstream> #include <iostream> #include <string> void readFileToStrings(const std::string& filename, std::string& ParticlesString, std::string& GaussianString, std::string& MOString) { std::ifstream source(filename); std::string line; while(std::getline(source, line)) { if(line.find("Molpro") != std::string::npos) { std::getline(source, line, '['); // reads until [ } if(line.find("Atoms") != std::string::npos) { std::getline(source, line, '['); // reads until [ ParticlesString.append(line); } if(line.find("GTO") != std::string::npos) { std::getline(source, line, '['); // reads until [ GaussianString.append(line); } if(line.find("MO") != std::string::npos) { std::getline(source, line, '\0'); // reads until end of file MOString.append(line); } } } int main(int argc, char** argv) { if(argc != 2) { std::cerr << "USAGE: " << argv[0] << " <filename>\n"; return 1; } std::string filename(argv[1]), ParticlesString, GaussianString, MOString; readFileToStrings(filename, ParticlesString, GaussianString, MOString); std::cout << ParticlesString << "\n"; }
[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
!HESSREC= 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
主要区别是文件2有[Molpro variables]部分。
我对文件1的输出（注意：预期/期望输出）：
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
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
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
共有1个答案
韩刚洁
这里有一个问题：
if (line.find("Molpro") != std::string::npos) {
std::getline(source, line, '['); // reads until [
}
if (line.find("Atoms") != std::string::npos) {
在file2中，一旦读取molpro，您将提取所有内容，直到下一次[]并覆盖行。在while循环的当前迭代中，搜索atoms失败（这是应该的），但随后检查字符串mo，该字符串确实存在于文件中（并导致跳过文件中剩余的所有内容）。这也导致跳过正在查找的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) {
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查找(toms)会生成它所做的输出；我的猜测是，这与File2中出现的几十次mo有关。不管怎么说，错误的影响并不太重要，一旦发现了错误。
我建议考虑一下您的代码是如何结构化的。您可能希望分支是互斥的，在这种情况下，您应该为您要查找的每个字符串嵌套if-else语句。
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