From 1ab03c7ee0031a333ad911c5bfcbb24fe917f30a Mon Sep 17 00:00:00 2001 From: sjplimp Date: Fri, 23 Sep 2011 13:57:46 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6998 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- tools/msi2lmp/README | 9 +++ tools/msi2lmp/TriclinicModification.pdf | Bin 0 -> 78328 bytes tools/msi2lmp/src/GetParameters.c | 4 +- tools/msi2lmp/src/Makefile | 2 +- tools/msi2lmp/src/Msi2LMP2.h | 4 ++ tools/msi2lmp/src/ReadCarFile.c | 77 +++++++++++++++++++----- tools/msi2lmp/src/WriteDataFile.c | 11 ++-- tools/msi2lmp/src/WriteDataFile05.c | 35 ++++++++--- tools/msi2lmp/src/msi2lmp.c | 19 +++--- 9 files changed, 122 insertions(+), 39 deletions(-) create mode 100644 tools/msi2lmp/TriclinicModification.pdf diff --git a/tools/msi2lmp/README b/tools/msi2lmp/README index a70a67b84b..ac565ce47e 100644 --- a/tools/msi2lmp/README +++ b/tools/msi2lmp/README @@ -1,3 +1,12 @@ +Stephanie Teich-McGoldrick (Sandai) is the current maintainer +of the msi2lmp tool. She can be contacted at steichm at sandia.gov + +23 Sep 2011 + +added support for triclinic boxes +see msi2lmp/TriclinicModification.pdf doc for details + +----------------------------- msi2lmp V3.6 4/10/2005 diff --git a/tools/msi2lmp/TriclinicModification.pdf b/tools/msi2lmp/TriclinicModification.pdf new file mode 100644 index 0000000000000000000000000000000000000000..a88bb902f0da05d2ea9e776986c6732e0e37b480 GIT binary patch literal 78328 zcmbrl1#lfb(l&a`%oOu6Gcz+Y#>~u&am>ujcFfGov17)V*)cn2X1dP1`|j@d?^pHT zx_3_1NF`~e)jDd;^Qc>7ilX9lO!O?UWc_Ld>BegMfF%>m6wl^^a^7F$wyEvH|+QNE(Ok`@ut~Fx}{ko-k zD1~6xQd(5nuqhE&<}3}=ZA5ZZT0-M-J-IbCOPqT?^d`N0=|_>knOr~$2B{Gzp4#)R zCM}xUr?_5TBDaoOH*sBb4K7=iYi6?59eM9q+$Y=*Z1bvbG3(%Xys+;{=JHfm-8p~D zA8Y75X&-HDldVoTt@8Y0eB{{q?Cfk^owGvAv9Q+3B#?RYc-HrY#6|Y$GQY%p=GWS< z#U}&r_$ZRI?k>i6Rt{e_-!^PfeiQpKYU?VDGN`+K&gb1D%dI+&nB`co2Cq0Hle@@z z-wG`IwIzm~CDOeSDEzAmJ<4@+uN@S;R*$b$1!wfA!2sI9$a`-65c&!|R$cY^690R) 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(atoms[m].x[k] < lowest) lowest = atoms[m].x[k]; + if (atoms[m].x[k] > highest) highest = atoms[m].x[k]; + } + pbc[k] = lowest; + pbc[k+3] = highest; } - pbc[k] = lowest; - pbc[k+3] = highest; - } + } + else { + printf("Code only works for periodic systems with triclinic boxes"); + exit(2); + } + } else { - for (k=0; k < 3; k++) { - pbc[k+3] = pbc[k]; - pbc[k] = 0.0; - } + // Modified lines 176 - 201 Oct 5th 2010 + if (TriclinicFlag == 0) { + for (k=0; k < 3; k++) { + pbc[k+3] = pbc[k]; + pbc[k] = 0.0; + } + } + else { + sq_c = pbc[2]*pbc[2]; + cos_alpha = cos(pbc[3]*3.14159265358979323846/180.0); + cos_gamma = cos(pbc[5]*3.14159265358979323846/180.0); + sin_gamma = sin(pbc[5]*3.14159265358979323846/180.0); + cos_beta = cos(pbc[4]*3.14159265358979323846/180.0); + sin_beta = sin(pbc[4]*3.14159265358979323846/180.0); + printf("pbc[3] %lf pbc[4] %lf pbc[5] %lf\n", pbc[3] ,pbc[4] ,pbc[5]); + printf("cos_alpha %lf cos_beta %lf cos_gamma %lf\n", cos_alpha ,cos_beta ,cos_gamma); + A = pbc[0]; + B = pbc[1]; + C = pbc[2]; + + + pbc[0] = A; + pbc[1] = B*sin_gamma; + pbc[2] = sqrt(sq_c * sin_beta*sin_beta - C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma); + pbc[3] = B * cos_gamma; // This is xy SLTM + pbc[4] = C * cos_beta; // This is xz SLTM + pbc[5] = C*(cos_alpha-cos_gamma*cos_beta)/sin_gamma; // This is yz SLTM + } + + + } /* Close .car file */ diff --git a/tools/msi2lmp/src/WriteDataFile.c b/tools/msi2lmp/src/WriteDataFile.c index 050240dcc2..cca6db09d8 100644 --- a/tools/msi2lmp/src/WriteDataFile.c +++ b/tools/msi2lmp/src/WriteDataFile.c @@ -37,11 +37,14 @@ void WriteDataFile(FILE *DatF,char *nameroot,int forcefield) if (no_oop_types > 0) fprintf (DatF, " %3d improper types\n", no_oop_types); } - + + fprintf(DatF, "\n"); - fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]); - fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]); - fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]); + fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]); + /* MASSES */ diff --git a/tools/msi2lmp/src/WriteDataFile05.c b/tools/msi2lmp/src/WriteDataFile05.c index ac195803b3..504314e12b 100644 --- a/tools/msi2lmp/src/WriteDataFile05.c +++ b/tools/msi2lmp/src/WriteDataFile05.c @@ -49,12 +49,25 @@ void WriteDataFile05(char *nameroot,int forcefield) if (no_oop_types > 0) fprintf (DatF, " %3d improper types\n", no_oop_types); } - - fprintf(DatF, "\n"); - fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]); - fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]); - fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]); - + + + // Modified by SLTM to print out triclinic box types 10/05/10 - lines 56-68 + + if (TriclinicFlag == 0) { + fprintf(DatF, "\n"); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", pbc[0], pbc[3]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", pbc[1], pbc[4]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", pbc[2], pbc[5]); + } + else { + fprintf(DatF, "\n"); + fprintf(DatF, " %15.9f %15.9f xlo xhi\n", 0.0, pbc[0]); + fprintf(DatF, " %15.9f %15.9f ylo yhi\n", 0.0, pbc[1]); + fprintf(DatF, " %15.9f %15.9f zlo zhi\n", 0.0, pbc[2]); + fprintf(DatF, " %15.9f %15.9f %15.9f xy xz yz\n", pbc[3], pbc[4], pbc[5]); + } + + /* MASSES */ @@ -113,7 +126,10 @@ void WriteDataFile05(char *nameroot,int forcefield) for (i=0; i < no_dihedral_types; i++) { fprintf(DatF, "%3i ", i+1); for ( j = 0; j < m; j++) - fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]); + // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients + if (j == 0) + fprintf(DatF, "%10.4f ", dihedraltypes[i].params[j]); + else fprintf(DatF, "%10.0f ", dihedraltypes[i].params[j]); fprintf(DatF,"\n"); } fprintf(DatF, "\n"); @@ -124,7 +140,10 @@ void WriteDataFile05(char *nameroot,int forcefield) for (i=0; i < no_oop_types; i++) { fprintf(DatF, "%3i ", i+1); for ( j = 0; j < 3; j++) - fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + // Modified on 10/05/2010 by STLM to match with lammps reading in integers for the all but the first coefficients + if (j == 0) + fprintf(DatF, "%10.4f ", ooptypes[i].params[j]); + else fprintf(DatF, "%10.0f ", ooptypes[i].params[j]); fprintf(DatF, "\n"); } fprintf(DatF, "\n"); diff --git a/tools/msi2lmp/src/msi2lmp.c b/tools/msi2lmp/src/msi2lmp.c index 1a7508a1bc..af687d0dea 100644 --- a/tools/msi2lmp/src/msi2lmp.c +++ b/tools/msi2lmp/src/msi2lmp.c @@ -131,7 +131,7 @@ int main (int argc, char *argv[]) extern void CheckLists(); extern void WriteDataFile(FILE *,char *,int); - + outv = 2005; pflag = 1; forcefield = 1; /* Variable that identifies forcefield to use */ @@ -140,9 +140,9 @@ int main (int argc, char *argv[]) frc_dir_name = (char *) calloc(160,sizeof(char)); frc_dir_name = getenv("BIOSYM_LIBRARY"); - + if (frc_dir_name == NULL) { - frc_file_name = strcpy(frc_file_name,"./cvff.frc"); + frc_file_name = strcpy(frc_file_name,"../biosym_frc_files/clayff.frc"); } else { for (i=0; i < strlen(frc_dir_name); i++) @@ -150,12 +150,14 @@ int main (int argc, char *argv[]) frc_file_name = strcat(frc_file_name,"/cvff.frc"); } + + if (argc < 2) { /* If no rootname was supplied, prompt for it */ fprintf(stderr,"The rootname of the .car and .mdf files must be entered\n"); } else /* rootname was supplied as first argument, copy to rootname */ sprintf(rootname,"%s",argv[1]); - + n = 2; while (n < argc) { if (strcmp(argv[n],"-class") == 0) { @@ -223,20 +225,21 @@ int main (int argc, char *argv[]) } /* Read in .car file */ - + printf("I am before read car file\n"); ReadCarFile(); - + printf("I am after read car file\n"); /*Read in .mdf file */ ReadMdfFile(); - + printf("I am after read mdf file\n"); /* Define bonds, angles, etc...*/ if (pflag > 0) fprintf(stderr,"\n Building internal coordinate lists \n"); MakeLists(); /* Read .frc file into memory */ - + + // Commented out to create conversion file suitable for non-orthogonal boxes Sept 13, 2010 SLTM if (pflag > 0) fprintf(stderr,"\n Reading forcefield file \n"); ReadFrcFile();