git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@11605 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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];

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);

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 <string.h>
 #include <ctype.h>
 
-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");

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 <stdio.h>
 
+#define MSI2LMP_VERSION "v3.9.3 / 07 Mar 2014"
+
 #define PI_180  0.01745329251994329576
 
 #define MAX_LINE_LENGTH  256

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