/************************************************************/
/****                                                    ****/
/****      wrapping - nanotube coordinate generator      ****/
/****                                                    ****/
/****        2006.2.26   written by Mototeru OBA         ****/
/****                                                    ****/
/************************************************************/

{vO̓im`[ũfJgW̎vOłDɗlXȃIvVw肷邱Ƃł̂ŁCCӂ̃im`[uWȒPɐ邱Ƃł܂D܂CWߒł̃Ot@CgV[gĂAj[V邱Ƃł܂D



******************************
1. RpC
******************************

{vOCō쐬Ă܂̂ŁC莝CRpCŃRpCĂgDVisual C++ 6.6CBorland C++ Compiler 5.5Cgcc 3.3.4ŃRpCł邱ƂmFς݂łDRpCɂwrapping.ĉقCchange.hKvɂȂ܂Dchange.hwrapping.cƓtH_ɒuăRpCĂD



******************************
2. vO̎s
******************************

vO̎s͈ȉ2ʂ̏ōsƂł܂D

:
    1. wrapping cn cm [options]
    2. wrapping file

O҂̓R}hCɂăim`[ũJCeBƃIvV𒼐ڎw肷@łDŒw肵Ȃ΂Ȃp^̓JCeB݂̂ŁC̃IvV͑SăftHglĂ܂DȂ킿CJCeB݂̂w肷邾ōW𐶐邱Ƃł܂CڍׂɃIvVw肵ďo͂𐧌䂷邱Ƃ\łD

҂͓̓t@Cw肷@łD̓t@Cɂ̓vÕIvVLq邾łDȂ킿Cŏ2ɃJCeBw肵ĈƂ̓vÕIvVCӂ̏ԂŎw肵܂D̓t@Cɂ̓RgLq邱Ƃł܂D# Lt@CɋLqƁCs܂łRgɂȂCǂݍ݂XLbv܂DvOt@Cɂ܂Ƃ߂Ă΁CCӂ̍\ȒPɍČ邱Ƃł܂D܂Windowsł͓̓t@C̃hbOhbvōW𐶐邱Ƃł܂D



******************************
3. vÕIvV
******************************

3.1. IvV̊T

{vO͑ʂȃIvVw肷邱Ƃł܂DSẴIvVȉɎ܂D܂IvVɑJbR̓̕p^\C[n]C[r]C[file]t@C\܂D

-axis:x, -axis:y, -axis:z, -brenner, -cylinder [r], -display, -file [file], -geometry [file], -length [r], -origin:middle, -origin:corner, -pv, -ratio:diam [r], -ratio:axis [r], -shift:x [r], -shift:y [r], -shift:z [r], -tb, -unit [n/r], -wrap [n], -xyz:xmol, -xyz:tinker

IvV͑SĒZk邱Ƃ\łDZk`͊eIvV̓ɂȂ܂DႦ΁C
-cylinder  -->  -c
-unit      -->  -u
Ƃ悤ɂȂ܂D܂IvV":"LĂ̂́C":"̎1ĒZk`ɂ܂DƂ΁C
-axis:x         -->  -ax
-origin:middle  -->  -om
ƂȂ܂D

IvVwSďȗƃftHglݒ肳܂C̐ݒ"-ax -c 1.44 -f swnt_pos.dat -l 20, -om -rd 1.0 -ra 1.0 -sx 0.0 -sy 0.0 -sz 0.0 -w 1"ɂȂ܂DȂCdIvVw肵ꍇCŌɎw肵IvV̐ݒ肪D悵܂D



3.1. eIvV̏ڍא

-brenner (-b)
-cylinder (-c) [r]
-geometry (-g) [file]
-tb (-t)
im`[u\̂ƂƂȂCOtF̍\w肵܂D-brennerBrenner|eV(*1)ōœK\C-tb͊ˑtight-bindingߎ(*2)ōœK\C-cylinder͍œKĂȂCOtF̐Zp`Ƃɂ\C-geometry͔Cӂ̍\łD
(*1) D. W. Brenner, Phys. Rev. B, 42 (1990), 9458.
(*2) M. S. Tang et al., Phys. Rev. B, 53 (1996), 979.

-cylinder̈ɂ̓OtF̃{h[r]IOXg[Ŏw肵܂D-geometrÿɂ̓p^i[ꂽe[ut@Cw肵܂De[ut@C1sڂRgsŁC2sڈȍ~1Jڂ珇(JCeBn)C(m)C(a)C(JCp)C(mod)C(OtF̊{iqxNg1x)C(y)C(OtF̊{iqxNg2x)C(y)COtFAqBqւ̃xNgx)C(y)łDȂCaCJCpCmod͓͒lƂĎgp܂D-brennerC-tb̓p^͂܂Dꂼoptbre.datCopttb.datƂÕp^e[ut@CvOƓtH_TĎgp܂D

ftHgl"-cylinder 1.44"łD


-pv (-p)
-xyz:xmol (-xx)
-xyz:tinker (-xt)
t@C̏o͌`w肵܂D-pvPV`ŏo͂܂DPV`͊ێR̉vOpvwin.exeɂăOtBbN\邱Ƃł܂D-xyz:xmol Xmol XYZtH[}bgŏo͂܂D-xyz:tinker Tinker XYZtH[}bgŏo͂܂D҂͈ʂ̉\tggpƂɗp܂DftHgdat`ɂȂ܂Ddat`̏ڍׂ͎߂QƂĂD


-file (-f) [file]
o̓t@Cw肵܂DftHgł́Cswnt_pos.(o͌`̊gq)ɂȂ܂D


-length (-l) [r]
-unit (-u) [r/n]
im`[u̎w肵܂D-lengthł͒IOXg[Ŏw肵܂D܂-unitł̓im`[u1jbgZ̒̉{Ŏw肵܂D-unit𐮐Ŏw肷ƎElW쐬ł܂DjbgZ̒-displayIvVŊmFĂDftHgl"-length 20"łD


-display (-d)
im`[u̍\p^o͂܂DftHgł͏o͂܂D


-wrap (-w) [n]
Wߒł̃Ot@CgV[gĂAj[V쐬ƂɎw肵܂DPV`ŏo͂΃Aj[VOtBbNX쐬ł܂DXYZ`ŏo͂ꍇ̓V[Ƃ̃t@CʁXɐ܂DftHgdat`ł1̃t@CɃAj[V̑SẴXebvo͂܂Dp^ƂāCAj[ṼV[w肵܂D傫Ȑw肷قǂȂ߂炩ȃAj[VɂȂ܂C̕t@CTCY傫Ȃ܂DftHg"-wrap 1"(Aj[VȂ)łD܂p^Ȃ"-wrap"Ǝw肷"-wrap 20"ƓӖɂȂ܂D


-axis:x (-ax)
-axis:y (-ay)
-axis:z (-az)
im`[u̎ꂼx,y,zɐݒ肵܂DftHgl"-axis:x"łD


-origin:middle (-om)
-origin:corner (-oc)
im`[ǔ_w肵܂Dmiddle̓Z_Ccorner̓Z[_ɂȂ܂DftHgl"-origin:middle"łD


-ratio:diam (-rd) [r]
-ratio:axis (-ra) [r]
o͂im`[ůg嗦w肵܂Ddiam̓im`[uåg嗦Caxis̓im`[ůg嗦w肵܂D}CiX̒lw肷邱Ƃ\ł("-ratio:axis -1.0"ƂΉEƍύXł܂)DftHgl"-ratio:diam 1.0 -ratio:axis 1.0"łD


-shift:x (-sx) [r]
-shift:y (-sy) [r]
-shift:z (-sz) [r]
o͂im`[u̕ψʂIOXg[Ŏw肵܂DftHg"-shift:x 0.0 -shift:y 0.0 -shift:z 0.0"łD



3.3. dat`ɂ
{vÕftHg̏o͌`datƂgq̃t@CłDێR̉vOpvwin.exe̓̓t@C(PV`)쐬邽߂̃AXL[t@CɂȂCȉ̏܂D
------------------------------
wb_3s\Cȉ̒ʂłD(q^Cv͒ʏPƂ܂D)
PsځiRjF@q^Cv q@V[
QsځiRjF@\̈x@@Cy̐@Cz̐@
RsځiQjF@PV[ڂ̎ԁCV[Ƃ̎ԃXebv

܂ĆCV[P珇Ɋeqx, y, zWo܂D
PsځiRjFV[PCPԖڂ̌qx, y, zW
QsځiRjFV[PCQԖڂ̌qx, y, zW
RsځiRjFV[PCRԖڂ̌qx, y, zW
DDDD
nmolsځiRjFV[PCnmolԖڂ̌qx, y, zW
nmol+1sځiRjFV[QCPԖڂ̌qx, y, zW
nmol+2sځiRjFV[QCQԖڂ̌qx, y, zW
nmol+3sځiRjFV[QCRԖڂ̌qx, y, zW
DDDD
DDDD
nmol*nscenesځiRjFV[nsceneCnmolԖڂ̌qx, y, zW
------------------------------
pvwin.exeƋɊێRHPɒuĂ"pvutility.exe"pΊȒPPV`ɕϊł܂D܂{vOɓcpv.cCctinker.cCcxmol.cp΂ꂼPV`CXmol XYZ`CTinker XYZ`ɕϊ邱Ƃł܂D



******************************
4. wrappingvO̎ӃvO
******************************

{vOɂ͎ӃvOtĂ܂DӃvO"cpv.c"C"cxmol.c"C"ctinker.c"C"attachdat.c"4łDTvȉɐ܂D



4.1. cpv.c
dat`PV`ɕϊvOłDchange.hƓtH_Ƀ\[Xt@CuāCCRpCŃRpC܂D

s̏
    cpv file1.dat file2.pv [-m/-c]
łD1Ƒ2͂ꂼ́Co̓t@CɂȂ܂D܂3ڂ͓̈̓t@Č_ʒu̎wŁC-m,-c  wrappingvOł͂ꂼ -origin:middle -origin:corner ɑ܂D3͏ȗ\ŁC̏ꍇ"-m"IvVIɎw肳܂D



4.2. cxmol.c, ctinker.c
dat`Xmol XYZ`CTinker XYZ`ɂꂼϊvOłDchange.hƓtH_Ƀ\[Xt@CuāCCRpCŃRpC܂D

s̏
    cxmol file1.dat file2.xyz
    ctinker file1.dat file2.xyz
łD1Ƒ2͂ꂼ́Co̓t@CɂȂ܂D



4.3. attachdat.c
dat`̃t@C܂DwrappingłSWNT1{݂̂̏o͂ɂȂ܂C܂Ƃ߂bundleɂMWNTɂ肷ƂɎgp܂DSẴt@C̓V[Ȃ΂Ȃ܂D

s̏
    attachdat file1.dat file2.dat [file3.dat ....]
łD{vO̎sɂ蕡datt@Cfile1.datɌ܂D


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5. im`[u쐬̃Tv
******************************



EBundle SWNT

ȉ̖߂s邱ƂŁC(10,10)SWNTbundle𐶐ł܂D7{SWNTwrappingŐCattachdatŌCcpvdat`PV`ɕϊ܂DwrappingłshiftIvVpbundleɔzuĂ܂D
------------------------------
wrapping 10 10 -u 20 -f 10-10bundle.dat
wrapping 10 10 -u 20 -f pos2.dat -sy 17.3
wrapping 10 10 -u 20 -f pos3.dat -sy -17.3
wrapping 10 10 -u 20 -f pos4.dat -sy 8.65  -sz 14.96
wrapping 10 10 -u 20 -f pos5.dat -sy 8.65  -sz -14.96
wrapping 10 10 -u 20 -f pos6.dat -sy -8.65 -sz 14.96
wrapping 10 10 -u 20 -f pos7.dat -sy -8.65 -sz -14.96
attachdat 10-10bundle.dat pos2.dat pos3.dat pos4.dat pos5.dat pos6.dat pos7.dat
cpv 10-10bundle.dat 10-10bundle.pv
------------------------------



EMWNT

ȉ̖߂s邱ƂŁC(5,5)`(20,20)SWNTMWNT́COtF犪lq̃Aj[V𐶐ł܂D
------------------------------
wrapping  5  5 -c 1.44 -u 20 -f multi.dat -wrap
wrapping 10 10 -c 1.44 -u 20 -f pos2.dat -wrap
wrapping 15 15 -c 1.44 -u 20 -f pos3.dat -wrap
wrapping 20 20 -c 1.44 -u 20 -f pos4.dat -wrap
attachdat multi.dat pos2.dat pos3.dat pos4.dat
cpv multi.dat multi.pv
------------------------------













