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$FreeBSD$
--- wrmm3.c.orig Tue Jan 21 09:53:02 1997
+++ wrmm3.c Wed Sep 4 16:00:23 2002
@@ -33,14 +33,17 @@
int METHOD; /* 0 no cojugated pi system, 1 if conjugated pi system */
int N; /* #of atoms */
int IPRINT; /* Controls amount of printout */
+ int MDERIV; /* Optimization termination; 0 for geometry, 1 for energy */
int NSTR; /* Restricted motion data */
int INIT; /* Minimize energy */
int NCONST; /* Read in new constants ? */
double TMAX; /* Max time */
+ int KFIXTYP; /* Atom type check; 0 for yes, 1 for no */
int NCON; /* Number of connected atoms */
int NATTACH; /*Number of attached atoms */
- double DEL; /* Termianation of geometry optimization */
+ double DEL; /* Termination of geometry optimization, convergence limit */
+ int ISPEED; /* Speed up minimization of crude structures, 0 is no, 1 is yes */
int NSYMM;/* Number of symmetry matrices */
int NX; /* Number of coordiante calcualtions or replacement cards */
int NROT; /* Reorient */
@@ -62,17 +65,20 @@
strcpy(ID,OutfileName);
/*------ CARD 1 -------*/
- METHOD = 1;
+ METHOD = 0;
N = Atoms;
IPRINT = 3;
if (isdigit(OutputKeywords[0]))
IPRINT = atoi(OutputKeywords);
+ MDERIV = 1;
NSTR = 0;
INIT = 0;
- NCONST = 0;
+ NCONST = 1;
TMAX = 999.0;
/*------ CARD 2 -------*/
+ KFIXTYP = 0;
DEL = 0.00008;
+ ISPEED = 0;
NCON = connections;
NATTACH = attachments;
NSYMM = 0;
@@ -86,22 +92,23 @@
NDRIVE = 0;
- fprintf(file1,"%-60s%d%4d %d %d %d %d%-5.0f\n",
+ fprintf(file1,"%-60s%1d%4d%2d%1d%2d%2d%3d%5.0f\n",
ID,
METHOD,
N,
IPRINT,
+ MDERIV,
NSTR,
INIT,
NCONST,
TMAX);
- fprintf(file1,"%1d%4d%5s%4.5f%8s%5d%5d%5d%5d%5d%5d%5d%5d%10d%5d\n",
- 0,
+ fprintf(file1,"%1d%4d%5s%10.7f%5d%5d%5d%5d%5d%5d%5d%5d%5d%5s%5d%5d\n",
+ KFIXTYP,
NCON,
"",
DEL,
- "",
+ ISPEED,
NATTACH,
NSYMM,
NX,
@@ -110,6 +117,7 @@
NDC,
NCALC,
HFORM,
+ "",
MVDW,
NDRIVE);
@@ -145,7 +153,7 @@
get_output_type(i,"MM2",Type(i),temp_type,all_caps);
type_name = atoi(temp_type);
type_name = update_mm2_types(mol,i,type_name);
- fprintf(file1," %8.5f %8.5f %8.5f%5d(%3d)\n",
+ fprintf(file1,"%10.5f%10.5f%10.5f%5d(%3d)\n",
X(i),
Y(i),
Z(i),
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