diff --git a/tools/msi2lmp/src/ReadCarFile.c b/tools/msi2lmp/src/ReadCarFile.c index 9a4f0e996b..73209bc994 100644 --- a/tools/msi2lmp/src/ReadCarFile.c +++ b/tools/msi2lmp/src/ReadCarFile.c @@ -25,9 +25,9 @@ void set_box(double box[3][3], double *h, double *h_inv) h_inv[1] = 1.0/h[1]; h_inv[2] = 1.0/h[2]; - h[3] = box[2][0]; + h[3] = box[2][2]; h[4] = box[2][1]; - h[5] = box[2][2]; + h[5] = box[2][0]; h_inv[3] = -h[3] / (h[1]*h[2]); h_inv[4] = (h[3]*h[5] - h[1]*h[4]) / (h[0]*h[1]*h[2]); h_inv[5] = -h[5] / (h[0]*h[1]); @@ -252,6 +252,8 @@ void ReadCarFile(void) } else { + if (pflag > 2) + printf(" pbc[0] %f pbc[1] %f pbc[2] %f\n", pbc[0] ,pbc[1] ,pbc[2]); if (TriclinicFlag == 0) { for (k=0; k < 3; k++) { box[0][k] = -0.5*pbc[k] + center[k] + shift[k]; diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c index dbed331889..fec44240a9 100644 --- a/tools/msi2lmp/src/WriteDataFile.c +++ b/tools/msi2lmp/src/WriteDataFile.c @@ -30,7 +30,8 @@ void WriteDataFile(char *nameroot) if (forcefield & (FF_TYPE_CLASS1|FF_TYPE_OPLSAA)) total_no_angle_angles = 0; - fprintf(DatF, "LAMMPS data file from msi2lmp v3.8 for %s\n\n", nameroot); + fprintf(DatF, "LAMMPS data file. msi2lmp " MSI2LMP_VERSION + " / CGCMM for %s\n\n", nameroot); fprintf(DatF, " %6d atoms\n", total_no_atoms); fprintf(DatF, " %6d bonds\n", total_no_bonds); fprintf(DatF, " %6d angles\n",total_no_angles); diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index 68c290dded..ca4e0ed440 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -2,6 +2,10 @@ * * msi2lmp.exe * +* v3.9.3 AK- Bugfix for triclinic cells. +* +* v3.9.2 AK- Support for writing out force field style hints +* * v3.9.1 AK- Bugfix for Class2. Free allocated memory. Print version number. * * v3.9 AK - Rudimentary support for OPLS-AA @@ -134,8 +138,6 @@ #include #include -static const char version[] = "v3.9.1 / 08-Oct-2013"; - /* global variables */ char *rootname; @@ -326,7 +328,7 @@ int main (int argc, char *argv[]) if (pflag > 0) { - printf("\nRunning msi2lmp %s ...\n",version); + puts("\nRunning msi2lmp " MSI2LMP_VERSION "\n"); if (forcefield & FF_TYPE_CLASS1) puts(" Forcefield: Class I"); if (forcefield & FF_TYPE_CLASS2) puts(" Forcefield: Class II"); if (forcefield & FF_TYPE_OPLSAA) puts(" Forcefield: OPLS-AA"); diff --git a/tools/msi2lmp/src/msi2lmp.h b/tools/msi2lmp/src/msi2lmp.h index 14dc3a91cc..72ebec8530 100644 --- a/tools/msi2lmp/src/msi2lmp.h +++ b/tools/msi2lmp/src/msi2lmp.h @@ -27,7 +27,7 @@ * The thrid version was revised in Fall 2011 by * Stephanie Teich-McGoldrick to add support non-orthogonal cells. * -* The next revision was done in Summer 2013 by +* The next revision was started in Summer/Fall 2013 by * Axel Kohlmeyer to improve portability to Windows compilers, * clean up command line parsing and improve compatibility with * the then current LAMMPS versions. This revision removes @@ -36,6 +36,8 @@ # include +#define MSI2LMP_VERSION "v3.9.3 / 07 Mar 2014" + #define PI_180 0.01745329251994329576 #define MAX_LINE_LENGTH 256 diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data index df9f2dd71f..60523b5bef 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data @@ -1,4 +1,4 @@ -LAMMPS data file from msi2lmp v3.8 for PyAC_bulk +LAMMPS data file. msi2lmp v3.9.3 / 07 Mar 2014 / CGCMM for PyAC_bulk-clayff 1280 atoms 128 bonds @@ -16,11 +16,11 @@ LAMMPS data file from msi2lmp v3.8 for PyAC_bulk Masses - 1 26.98154000 - 2 28.08550000 - 3 15.99940000 - 4 15.99940000 - 5 1.00797000 + 1 26.981540 + 2 28.085500 + 3 15.999400 + 4 15.999400 + 5 1.007970 Pair Coeffs @@ -79,7 +79,7 @@ Atoms 41 1 1 1.575000 7.746827709 1.497292339 0.000000000 0 0 0 42 1 2 2.100000 -12.074977890 8.885904024 2.679766593 1 0 0 43 1 2 2.100000 -12.038647070 2.867020152 2.686199476 1 0 0 - 44 1 3 -1.050000 -12.324475216 -0.004862688 1.061430252 1 0 0 + 44 1 3 -1.050000 8.315524784 -0.004862688 1.061430252 0 0 0 45 1 3 -1.050000 -11.885136232 2.739521172 1.064187192 1 0 0 46 1 4 -0.950000 6.155124454 1.708058368 0.993425143 0 0 0 47 1 3 -1.050000 4.829856365 3.423343273 3.298245183 0 0 0 @@ -197,7 +197,7 @@ Atoms 159 1 3 -1.050000 0.334233214 0.575096023 -3.055632561 1 0 0 160 1 5 0.425000 -4.638508017 2.781711457 -1.194847627 1 0 0 161 1 1 1.575000 2.643162624 10.463114961 0.000000000 0 0 0 - 162 1 2 2.100000 3.461357024 17.851726646 2.679766593 0 0 0 + 162 1 2 2.100000 3.236018349 -18.011565429 2.679766593 0 1 0 163 1 2 2.100000 3.497687844 11.832842774 2.686199476 0 0 0 164 1 3 -1.050000 3.211859698 8.960959933 1.061430252 0 0 0 165 1 3 -1.050000 3.651198683 11.705343793 1.064187192 0 0 0 @@ -219,7 +219,7 @@ Atoms 181 1 1 1.575000 2.685841509 16.434352904 0.000000000 0 0 0 182 1 2 2.100000 1.867647109 9.045741219 -2.679766593 0 0 0 183 1 2 2.100000 1.831316289 15.064625091 -2.686199476 0 0 0 - 184 1 3 -1.050000 2.117144434 17.936507931 -1.061430252 0 0 0 + 184 1 3 -1.050000 1.891805759 -17.926784144 -1.061430252 0 1 0 185 1 3 -1.050000 1.677805450 15.192124071 -1.064187192 0 0 0 186 1 4 -0.950000 4.277544765 16.223586875 -0.993425143 0 0 0 187 1 3 -1.050000 5.602812853 14.508301970 -3.298245183 0 0 0 @@ -237,9 +237,9 @@ Atoms 199 1 3 -1.050000 5.550568433 9.540918645 -3.055632561 0 0 0 200 1 5 0.425000 0.577827203 11.747534078 -1.194847627 0 0 0 201 1 1 1.575000 7.803162471 10.463114961 0.000000000 0 0 0 - 202 1 2 2.100000 -12.018643129 17.851726646 2.679766593 1 0 0 + 202 1 2 2.100000 -12.243981804 -18.011565429 2.679766593 1 1 0 203 1 2 2.100000 -11.982312309 11.832842774 2.686199476 1 0 0 - 204 1 3 -1.050000 -12.268140454 8.960959933 1.061430252 1 0 0 + 204 1 3 -1.050000 8.371859546 8.960959933 1.061430252 0 0 0 205 1 3 -1.050000 -11.828801470 11.705343793 1.064187192 1 0 0 206 1 4 -0.950000 6.211459215 10.673880990 0.993425143 0 0 0 207 1 3 -1.050000 4.886191127 12.389165895 3.298245183 0 0 0 @@ -259,7 +259,7 @@ Atoms 221 1 1 1.575000 7.845841356 16.434352904 0.000000000 0 0 0 222 1 2 2.100000 7.027646956 9.045741219 -2.679766593 0 0 0 223 1 2 2.100000 6.991316136 15.064625091 -2.686199476 0 0 0 - 224 1 3 -1.050000 7.277144282 17.936507931 -1.061430252 0 0 0 + 224 1 3 -1.050000 7.051805607 -17.926784144 -1.061430252 0 1 0 225 1 3 -1.050000 6.837805298 15.192124071 -1.064187192 0 0 0 226 1 4 -0.950000 -11.202455388 16.223586875 -0.993425143 1 0 0 227 1 3 -1.050000 -9.877187299 14.508301970 -3.298245183 1 0 0 @@ -277,7 +277,7 @@ Atoms 239 1 3 -1.050000 -9.929431719 9.540918645 -3.055632561 1 0 0 240 1 5 0.425000 5.737827050 11.747534078 -1.194847627 0 0 0 241 1 1 1.575000 -7.676837681 10.463114961 0.000000000 1 0 0 - 242 1 2 2.100000 -6.858643281 17.851726646 2.679766593 1 0 0 + 242 1 2 2.100000 -7.083981956 -18.011565429 2.679766593 1 1 0 243 1 2 2.100000 -6.822312461 11.832842774 2.686199476 1 0 0 244 1 3 -1.050000 -7.108140607 8.960959933 1.061430252 1 0 0 245 1 3 -1.050000 -6.668801623 11.705343793 1.064187192 1 0 0 @@ -299,7 +299,7 @@ Atoms 261 1 1 1.575000 -7.634158796 16.434352904 0.000000000 1 0 0 262 1 2 2.100000 -8.452353196 9.045741219 -2.679766593 1 0 0 263 1 2 2.100000 -8.488684016 15.064625091 -2.686199476 1 0 0 - 264 1 3 -1.050000 -8.202855871 17.936507931 -1.061430252 1 0 0 + 264 1 3 -1.050000 -8.428194546 -17.926784144 -1.061430252 1 1 0 265 1 3 -1.050000 -8.642194855 15.192124071 -1.064187192 1 0 0 266 1 4 -0.950000 -6.042455540 16.223586875 -0.993425143 1 0 0 267 1 3 -1.050000 -4.717187452 14.508301970 -3.298245183 1 0 0 @@ -317,7 +317,7 @@ Atoms 279 1 3 -1.050000 -4.769431872 9.540918645 -3.055632561 1 0 0 280 1 5 0.425000 -9.742173103 11.747534078 -1.194847627 1 0 0 281 1 1 1.575000 -2.516837834 10.463114961 0.000000000 1 0 0 - 282 1 2 2.100000 -1.698643434 17.851726646 2.679766593 1 0 0 + 282 1 2 2.100000 -1.923982109 -18.011565429 2.679766593 1 1 0 283 1 2 2.100000 -1.662312614 11.832842774 2.686199476 1 0 0 284 1 3 -1.050000 -1.948140759 8.960959933 1.061430252 1 0 0 285 1 3 -1.050000 -1.508801775 11.705343793 1.064187192 1 0 0 @@ -339,7 +339,7 @@ Atoms 301 1 1 1.575000 -2.474158949 16.434352904 0.000000000 1 0 0 302 1 2 2.100000 -3.292353349 9.045741219 -2.679766593 1 0 0 303 1 2 2.100000 -3.328684169 15.064625091 -2.686199476 1 0 0 - 304 1 3 -1.050000 -3.042856023 17.936507931 -1.061430252 1 0 0 + 304 1 3 -1.050000 -3.268194698 -17.926784144 -1.061430252 1 1 0 305 1 3 -1.050000 -3.482195007 15.192124071 -1.064187192 1 0 0 306 1 4 -0.950000 -0.882455693 16.223586875 -0.993425143 1 0 0 307 1 3 -1.050000 0.442812395 14.508301970 -3.298245183 1 0 0 @@ -356,346 +356,346 @@ Atoms 318 1 3 -1.050000 -0.478053509 12.046196033 -3.293650032 1 0 0 319 1 3 -1.050000 0.390567976 9.540918645 -3.055632561 1 0 0 320 1 5 0.425000 -4.582173255 11.747534078 -1.194847627 1 0 0 - 321 1 1 1.575000 3.063153909 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0 0 1 - 859 1 3 -1.050000 6.635374545 16.949382248 -6.147724732 0 0 1 - 860 1 5 0.425000 -9.031884224 14.742766815 -8.008509666 1 0 1 + 852 1 2 2.100000 7.710128565 13.550643561 -6.523590700 0 0 1 + 853 1 2 2.100000 7.802794147 16.497582311 -6.517157818 0 0 1 + 854 1 3 -1.050000 7.516966002 13.625699470 -8.141927041 0 0 1 + 855 1 3 -1.050000 7.956304986 16.370083330 -8.139170101 0 0 1 + 856 1 4 -0.950000 -10.123434482 15.338620527 -8.209932150 1 0 1 + 857 1 3 -1.050000 9.191297430 17.053905432 -5.905112111 0 0 1 + 858 1 3 -1.050000 7.503996030 15.033100058 -5.909707262 0 0 1 + 859 1 3 -1.050000 6.635374545 17.538377446 -6.147724732 0 0 1 + 860 1 5 0.425000 -9.031884224 15.331762013 -8.008509666 1 0 1 861 1 1 1.575000 6.148902607 16.252524607 9.189872068 0 0 0 862 1 2 2.100000 5.330708207 8.863912922 6.510105475 0 0 0 863 1 2 2.100000 5.294377387 14.882796794 6.503672592 0 0 0 - 864 1 3 -1.050000 5.580205532 17.754679635 8.128441816 0 0 0 + 864 1 3 -1.050000 5.354866857 -18.108612440 8.128441816 0 1 0 865 1 3 -1.050000 5.140866548 15.010295775 8.125684876 0 0 0 866 1 4 -0.950000 -12.899394137 16.041758578 8.196446925 1 0 0 867 1 3 -1.050000 -11.574126049 14.326473673 5.891626886 1 0 0 @@ -917,29 +917,29 @@ Atoms 879 1 3 -1.050000 -11.626370469 9.359090348 6.134239507 1 0 0 880 1 5 0.425000 4.040888301 11.565705782 7.995024441 0 0 0 881 1 1 1.575000 -9.373776431 10.281286664 9.189872068 1 0 0 - 882 1 2 2.100000 -5.161704283 17.444559674 -6.523590700 1 0 1 - 883 1 2 2.100000 -5.125373463 11.425675802 -6.517157818 1 0 1 - 884 1 3 -1.050000 -5.411201608 8.553792961 -8.141927041 1 0 1 - 885 1 3 -1.050000 -4.971862624 11.298176821 -8.139170101 1 0 1 - 886 1 4 -0.950000 -7.571601939 10.266714018 -8.209932150 1 0 1 - 887 1 3 -1.050000 -8.896870027 11.981998923 -5.905112111 1 0 1 - 888 1 3 -1.050000 -5.424171580 9.961193549 -5.909707262 1 0 1 - 889 1 3 -1.050000 -6.292793064 12.466470937 -6.147724732 1 0 1 - 890 1 5 0.425000 -6.480051681 10.259855504 -8.008509666 1 0 1 + 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-4.659878508 8.128441816 1 1 0 + 1275 1 3 -1.050000 -2.739970366 -7.404262368 8.125684876 1 1 0 + 1276 1 4 -0.950000 -5.300230898 -6.372799565 8.196446925 1 1 0 + 1277 1 3 -1.050000 -3.974962810 -8.088084470 5.891626886 1 1 0 + 1278 1 3 -1.050000 -2.287661410 -6.067279095 5.896222036 1 1 0 + 1279 1 3 -1.050000 -1.419039925 -8.572556484 6.134239507 1 1 0 + 1280 1 5 0.425000 -6.391781156 -6.365941050 7.995024441 1 1 0 Bonds diff --git a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 index 742aa59587..1e755d6210 100644 --- a/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 +++ b/tools/msi2lmp/test/reference/PyAC_bulk-clayff.data2 @@ -1,4 +1,4 @@ -LAMMPS data file via write_data, version 8 Jul 2013-ICMS, timestep = 100 +LAMMPS data file via write_data, version 4 Mar 2014, timestep = 100 1280 atoms 5 atom types @@ -32,1286 +32,1286 @@ Bond Coeffs Atoms -1 1 1 1.5750000000000000e+00 2.9181843045640097e+00 1.3940498960847059e+00 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1 4 -9.4999999999999996e-01 -5.2227648392043768e+00 -6.2387952984820210e+00 8.1709227994702012e+00 1 1 0 +1277 1 3 -1.0500000000000000e+00 -3.8653309004748362e+00 -8.2176227464587015e+00 5.9521469951053056e+00 1 1 0 +1278 1 3 -1.0500000000000000e+00 -2.4417851934069699e+00 -6.0431476214369226e+00 5.9529412766360750e+00 1 1 0 +1279 1 3 -1.0500000000000000e+00 -1.2963058055537360e+00 -8.3749181707502132e+00 6.1505305588248493e+00 1 1 0 +1280 1 5 4.2499999999999999e-01 -4.7181387966027248e+00 -5.3733160384255498e+00 7.9557765758026413e+00 1 1 0 Velocities diff --git a/tools/msi2lmp/test/runtests.sh b/tools/msi2lmp/test/runtests.sh index 2003fda146..f83a3ec6a7 100755 --- a/tools/msi2lmp/test/runtests.sh +++ b/tools/msi2lmp/test/runtests.sh @@ -29,7 +29,7 @@ counter=0 errors=0 # Class1 tests with cvff -for m in hydrogen water h2-h2o ethane benzene naphthalene crambin nylon phen3_cff97 hap_crystal +for m in hydrogen water h2-h2o ethane benzene naphthalene cnt-hexagonal crambin nylon phen3_cff97 hap_crystal do \ before=$errors vglog=${m}-class1.chk @@ -104,7 +104,7 @@ do \ done # Class2 tests with compass -for m in hydrogen ethane benzene naphthalene +for m in hydrogen ethane benzene naphthalene cnt-hexagonal do \ before=$errors vglog=${m}-class2a.chk @@ -129,7 +129,7 @@ do \ done # Class2 tests with pcff -for m in water h2-h2o ethane benzene naphthalene hap_crystal +for m in water h2-h2o ethane benzene naphthalene cnt-hexagonal hap_crystal do \ before=$errors vglog=${m}-class2b.chk